data_COGALLATE_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-12-17T15:01

_exptl_crystal_description             crystallite
_pd_phase_name                         Co-gallate
_cell_length_a                         15.2707(7)
_cell_length_b                         15.2707
_cell_length_c                         10.1072(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           2041.17(17)
_cell_measurement_temperature          298
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P 31"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z+1/3 
       3 y-x,-x,+z+2/3 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
O O1      0.5513(7)    0.3153(6)    0.5478(9)    1.0        Uiso   0.03591       3
O O2      0.1756(7)    0.0743(6)    0.3914(9)    1.0        Uiso   0.03591       3
O O3      0.0691(7)    0.0564(6)    0.6058(9)    1.0        Uiso   0.03591       3
C C4      0.2310(7)    0.1279(6)    0.5011(9)    1.0        Uiso   0.03276       3
C C5      0.3358(7)    0.1842(6)    0.5092(9)    1.0        Uiso   0.03276       3
C C6      0.1696(7)    0.1165(6)    0.6110(9)    1.0        Uiso   0.03276       3
C C7      0.3810(7)    0.2292(6)    0.6310(9)    1.0        Uiso   0.03276       3
C C8      0.4921(7)    0.2798(6)    0.6496(9)    1.0        Uiso   0.03276       3
H H9      0.3826(7)    0.1896(6)    0.4244(9)    1.0        Uiso   0.04625       3
H H10     0.2187(7)    0.0801(6)    0.3168(9)    1.0        Uiso   0.04625       3
O O11     0.1481(7)    0.1551(6)    0.8290(9)    1.0        Uiso   0.03591       3
O O12     0.5244(7)    0.2845(6)    0.7669(9)    1.0        Uiso   0.03591       3
C C13     0.2162(7)    0.1671(6)    0.7291(9)    1.0        Uiso   0.03276       3
C C14     0.3207(7)    0.2210(6)    0.7413(9)    1.0        Uiso   0.03276       3
H H15     0.1689(7)    0.1420(6)    0.9165(9)    1.0        Uiso   0.04625       3
H H16     0.3568(7)    0.2556(6)    0.8351(9)    1.0        Uiso   0.04625       3
O O17     0.3825(9)    0.5899(8)    1.0130(10)      1.0        Uiso   0.03591       3
C C18     0.4815(9)    0.5309(8)    1.1111(10)      1.0        Uiso   0.03276       3
C C19     0.4239(9)    0.5851(8)    1.1191(10)      1.0        Uiso   0.03276       3
H H20     0.5162(9)    0.5767(8)    0.9061(10)      1.0        Uiso   0.04625       3
O O21     0.6074(9)    0.4656(8)    0.8459(10)      1.0        Uiso   0.03591       3
O O22     0.5852(9)    0.3336(8)    1.0329(10)      1.0        Uiso   0.03591       3
C C23     0.5611(9)    0.4687(8)    0.9631(10)      1.0        Uiso   0.03276       3
C C24     0.5205(9)    0.5303(8)    0.9852(10)      1.0        Uiso   0.03276       3
C C25     0.5574(9)    0.4014(8)    1.0605(10)      1.0        Uiso   0.03276       3
H H26     0.5922(9)    0.4984(8)    0.7737(10)      1.0        Uiso   0.04625       3
O O27     0.4137(9)    0.6234(8)    1.2275(10)      1.0        Uiso   0.05591       3
H H28     0.4590(9)    0.4760(8)    1.3139(10)      1.0        Uiso   0.04625       3
O O29     0.5338(9)    0.3441(8)    1.2771(10)      1.0        Uiso   0.03591       3
C C30     0.5261(9)    0.4092(8)    1.1898(10)       1.0        Uiso   0.03276       3
C C31     0.4881(9)    0.4737(8)    1.2161(10)      1.0        Uiso   0.03276       3
H H32     0.5315(9)    0.3556(8)    1.3755(10)       1.0        Uiso   0.04625       3
O O33     0.8561(8)    0.9210(7)    0.4879(13)   1.0        Uiso   0.03591       3
O O34     0.4586(8)    0.6642(7)    0.4793(13)   1.0        Uiso   0.03591       3
O O35     0.4084(8)    0.6749(7)    0.7237(13)   1.0        Uiso   0.03591       3
C C36     0.5388(8)    0.7187(7)    0.5641(13)   1.0        Uiso   0.03276       3
C C37     0.6406(8)    0.7704(7)    0.5286(13)   1.0        Uiso   0.03276       3
C C38     0.5068(8)    0.7204(7)    0.6954(13)   1.0        Uiso   0.03276       3
C C39     0.7138(8)    0.8198(7)    0.6280(13)   1.0        Uiso   0.03276       3
C C40     0.8240(8)    0.8744(7)    0.5970(13)   1.0        Uiso   0.03276       3
H H41     0.6639(8)    0.7718(7)    0.4262(13)   1.0        Uiso   0.04625       3
H H42     0.4726(8)    0.6722(7)    0.3805(13)   1.0        Uiso   0.04625       3
O O43     0.5439(8)    0.7818(7)    0.9132(13)   1.0        Uiso   0.03591       3
O O44     0.8841(8)    0.8725(7)    0.6862(13)   1.0        Uiso   0.05591       3
C C45     0.5818(8)    0.7759(7)    0.7905(13)   1.0        Uiso   0.03276       3
C C46     0.6841(8)    0.8208(7)    0.7598(13)   1.0        Uiso   0.03276       3
H H47     0.5982(8)    0.8321(7)    0.9687(13)   1.0        Uiso   0.04625       3
H H48     0.7417(8)    0.8602(7)    0.8356(13)   1.0        Uiso   0.04625       3
Co Co49    0.0021(14)   0.0121(12)   0.7504(18)   1.0        Uiso   0.00531       3
Co Co50    0.3691(13)   0.7033(13)   0.8929(18)   1.0        Uiso   0.00531       3
Co Co51    0.6447(18)   0.3372(16)   0.8471(20)   1.0        Uiso   0.00531       3
 
_chemical_formula_sum                  "C7 H4 Co O5"
_chemical_formula_weight               227.04
_cell_formula_units_Z                  9

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  O1        C8              1.29678(5)  .      1_555  N
  O2        C4              1.38636(5)  .      1_555  N
  O2        H10             0.97580(4)  .      1_555  N
  O3        C6              1.33801(6)  .      1_555  N
  C4        C5              1.38928(6)  .      1_555  N
  C4        C6              1.40744(5)  .      1_555  N
  C5        C7              1.41144(6)  .      1_555  N
  C5        H9              1.09216(4)  .      1_555  N
  C6        C13             1.40667(6)  .      1_555  N
  C7        C8              1.48219(6)  .      1_555  N
  C7        C14             1.41147(5)  .      1_555  N
  C8        O12             1.27275(6)  .      1_555  N
  O11       C13             1.39434(5)  .      1_555  N
  O11       H15             0.99378(5)  .      1_555  N
  C13       C14             1.38658(6)  .      1_555  N
  C14       H16             1.09113(5)  .      1_555  N
  O17       C19             1.26573(5)  .      1_555  N
  C18       C19             1.48099(6)  .      1_555  N
  C18       C24             1.40687(7)  .      1_555  N
  C18       C31             1.41007(5)  .      1_555  N
  C19       O27             1.28738(5)  .      1_555  N
  O21       C23             1.39186(6)  .      1_555  N
  O21       H26             0.97548(4)  .      1_555  N
  O22       C25             1.33033(5)  .      1_555  N
  C23       C24             1.37915(6)  .      1_555  N
  C23       C25             1.40429(5)  .      1_555  N
  C24       H20             1.09064(4)  .      1_555  N
  C25       C30             1.41663(7)  .      1_555  N
  O29       C30             1.37759(5)  .      1_555  N
  O29       H32             1.01321(6)  .      1_555  N
  C30       C31             1.39549(6)  .      1_555  N
  C31       H28             1.09220(5)  .      1_555  N
  O33       C40             1.27080(6)  .      1_555  N
  O34       C36             1.38168(5)  .      1_555  N
  O34       H42             1.01593(6)  .      1_555  N
  O35       C38             1.33359(5)  .      1_555  N
  C36       C37             1.39246(6)  .      1_555  N
  C36       C38             1.41988(7)  .      1_555  N
  C37       C39             1.40874(5)  .      1_555  N
  C37       H41             1.09155(6)  .      1_555  N
  C38       O35             1.33359(5)  .      1_555  N
  C38       C45             1.40785(5)  .      1_555  N
  C39       C40             1.48975(6)  .      1_555  N
  C39       C46             1.40988(7)  .      1_555  N
  C40       O44             1.29752(5)  .      1_555  N
  O43       C45             1.39048(6)  .      1_555  N
  O43       H47           0.977020(30)  .      1_555  N
  C45       C46             1.39158(6)  .      1_555  N
  C46       C39             1.40988(7)  .      1_555  N
  C46       C45             1.39158(6)  .      1_555  N
  C46       H48             1.09200(4)  .      1_555  N
  Co49      O2               2.207(20)  .      2_555  N
  Co49      O3               1.718(16)  .      1_555  N
  Co49      O3               2.108(17)  .      2_555  N
  Co49      O11              2.345(16)  .      1_555  N
  Co49      O33              2.159(22)  .      2_655  N
  Co49      O44              2.091(16)  .      1_445  N
  Co50      O17              2.206(16)  .      1_555  N
  Co50      O27              2.183(22)  .      3_564  N
  Co50      O34              1.887(22)  .      2_665  N
  Co50      O35              1.932(14)  .      1_555  N
  Co50      O35              1.930(15)  .      2_665  N
  Co50      O43              2.325(16)  .      1_555  N
  Co51      O1               1.954(20)  .      2_655  N
  Co51      O12              1.789(25)  .      1_555  N
  Co51      O21              2.300(16)  .      1_555  N
  Co51      O22              2.075(17)  .      1_555  N
  Co51      O22              2.064(20)  .      3_664  N
  Co51      O29              2.500(29)  .      3_664  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  C8        O1        Co51              134.5(7)      1_555  .      3_664  N
  C4        O2        H10           112.3450(34)      1_555  .      1_555  N
  O2        C4        C5            125.8711(14)      1_555  .      1_555  N
  O2        C4        C6            112.7276(34)      1_555  .      1_555  N
  C5        C4        C6            121.3430(20)      1_555  .      1_555  N
  C4        C5        C7            118.9948(12)      1_555  .      1_555  N
  C4        C5        H9            120.5550(19)      1_555  .      1_555  N
  C7        C5        H9            120.3377(32)      1_555  .      1_555  N
  O3        C6        C4            121.1913(18)      1_555  .      1_555  N
  O3        C6        C13           120.1861(14)      1_555  .      1_555  N
  C4        C6        C13           118.5910(32)      1_555  .      1_555  N
  C5        C7        C8             121.2257(9)      1_555  .      1_555  N
  C5        C7        C14           120.4358(32)      1_555  .      1_555  N
  C8        C7        C14           118.1983(23)      1_555  .      1_555  N
  O1        C8        C7            119.6597(24)      1_555  .      1_555  N
  O1        C8        O12           123.0544(32)      1_555  .      1_555  N
  C7        C8        O12            117.2758(8)      1_555  .      1_555  N
  C13       O11       H15           112.2563(35)      1_555  .      1_555  N
  C8        O12       Co51              136.9(6)      1_555  .      1_555  N
  C6        C13       O11           113.7133(32)      1_555  .      1_555  N
  C6        C13       C14           121.1831(11)      1_555  .      1_555  N
  O11       C13       C14           125.0836(22)      1_555  .      1_555  N
  C7        C14       C13           119.2626(21)      1_555  .      1_555  N
  C7        C14       H16           119.5594(32)      1_555  .      1_555  N
  C13       C14       H16           121.1630(11)      1_555  .      1_555  N
  C19       C18       C24           115.1736(11)      1_555  .      1_555  N
  C19       C18       C31           123.4764(19)      1_555  .      1_555  N
  C24       C18       C31           120.9695(31)      1_555  .      1_555  N
  O17       C19       C18           116.0130(19)      1_555  .      1_555  N
  O17       C19       O27           121.2092(33)      1_555  .      1_555  N
  C18       C19       O27           122.7563(14)      1_555  .      1_555  N
  C23       O21       H26           111.3994(35)      1_555  .      1_555  N
  O21       C23       C25           114.0408(31)      1_555  .      1_555  N
  C24       C23       C25           121.2244(24)      1_555  .      1_555  N
  C18       C24       H20           119.6797(31)      1_555  .      1_555  N
  C18       C24       C23            119.1624(6)      1_555  .      1_555  N
  H20       C24       C23           121.1358(25)      1_555  .      1_555  N
  O22       C25       C23           120.7055(27)      1_555  .      1_555  N
  O22       C25       C30          120.79480(30)      1_555  .      1_555  N
  C23       C25       C30           118.4772(30)      1_555  .      1_555  N
  C30       O29       H32           118.7912(28)      1_555  .      1_555  N
  C25       C30       O29           112.0713(31)      1_555  .      1_555  N
  C25       C30       C31            120.7841(5)      1_555  .      1_555  N
  O29       C30       C31           127.0744(26)      1_555  .      1_555  N
  C18       C31       H28           120.3899(31)      1_555  .      1_555  N
  C18       C31       C30           118.5567(27)      1_555  .      1_555  N
  H28       C31       C30            120.9054(5)      1_555  .      1_555  N
  C36       O34       H42           117.8174(27)      1_555  .      1_555  N
  O34       C36       C37           125.7528(29)      1_555  .      1_555  N
  O34       C36       C38           112.4059(30)      1_555  .      1_555  N
  C37       C36       C38          121.80640(10)      1_555  .      1_555  N
  C36       C37       C39           118.8353(30)      1_555  .      1_555  N
  C36       C37       H41               121.1(13)      1_555  .      1_555  N
  C39       C37       H41           120.1122(30)      1_555  .      1_555  N
  O35       C38       C36          119.96680(30)      1_555  .      1_555  N
  O35       C38       C45           122.2168(27)      1_555  .      1_555  N
  C36       C38       C45           117.7167(30)      1_555  .      1_555  N
  C37       C39       C40           121.4535(28)      1_555  .      1_555  N
  C37       C39       C46           120.4024(30)      1_555  .      1_555  N
  C40       C39       C46          118.12400(20)      1_555  .      1_555  N
  O33       C40       C39          120.49070(20)      1_555  .      1_555  N
  O33       C40       O44           122.3990(26)      1_555  .      1_555  N
  C39       C40       O44           117.1077(24)      1_555  .      1_555  N
  C45       O43       H47           110.2394(27)      1_555  .      1_555  N
  C38       C45       O43           114.0788(31)      1_555  .      1_555  N
  C38       C45       C46           121.3198(27)      1_555  .      1_555  N
  O43       C45       C46            124.5967(4)      1_555  .      1_555  N
  C39       C46       C45          119.53780(20)      1_555  .      1_555  N
  C39       C46       H48           119.6318(30)      1_555  .      1_555  N
  C45       C46       H48           120.7597(28)      1_555  .      1_555  N
  O3        Co49      O3                159.9(9)      1_555  .      2_555  N
  O3        Co49      O44               100.2(9)      1_555  .      1_445  N
  O3        Co49      O44                97.7(9)      2_555  .      1_445  N
  O34       Co50      O35                90.7(7)      2_665  .      1_555  N
  O34       Co50      O35                86.5(9)      2_665  .      2_665  N
  O35       Co50      O35              176.9(11)      1_555  .      2_665  N
  O1        Co51      O12              112.4(12)      2_655  .      1_555  N
  O1        Co51      O22                97.2(8)      2_655  .      1_555  N
  O1        Co51      O22                97.3(9)      2_655  .      3_664  N
  O12       Co51      O22                93.5(9)      1_555  .      1_555  N
  O12       Co51      O22              104.6(10)      1_555  .      3_664  N
  O22       Co51      O22              150.4(13)      1_555  .      3_664  N

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  O         45.0   0.5803
  International_Tables_Vol_C
  C         63.0   0.6646
  International_Tables_Vol_C
  H         36.0  -0.3739
  International_Tables_Vol_C
  Co         9.0   0.2490
  International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_diffrn_measurement_device_type        'BT-1 neutron powder diffractometer'
_diffrn_radiation_wavelength           2.0772
_diffrn_ambient_temperature            298
_pd_proc_ls_prof_R_factor              0.0146
_pd_proc_ls_prof_wR_factor             0.0177
_pd_proc_ls_prof_wR_expected           0.0155
_refine_ls_R_Fsqd_factor               0.13107
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           22
_refine_ls_goodness_of_fit_all         1.18
_refine_ls_number_restraints           17
_refine_ls_matrix_type                 full
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_info_datetime                 2019-12-17T15:01:53
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              3.0
_pd_meas_2theta_range_max              166.25
_pd_meas_2theta_range_inc              0.05
_pd_proc_2theta_range_min              3.0149
_pd_proc_2theta_range_max              166.2649
_pd_proc_2theta_range_inc              0.05
_pd_meas_number_of_points              3266
_pd_proc_number_of_points              3266
_reflns_number_total                   1202
_reflns_limit_h_min                    0
_reflns_limit_h_max                    14
_reflns_limit_k_min                    -6
_reflns_limit_k_max                    7
_reflns_limit_l_min                    -9
_reflns_limit_l_max                    9
_reflns_d_resolution_high              1.063
_reflns_d_resolution_low               13.225
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
