data_DCFO
_audit_creation_date              2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         'R. Sausa'
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety          'C4 N4 O2'
_chemical_formula_sum             'C4 N4 O2'
_chemical_formula_weight          136.07
_chemical_absolute_configuration  unk
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            33
_space_group_name_H-M_alt         'P n a 21'
_space_group_name_Hall            ' P 2c -2n'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,z+1/2
 3 -x+1/2,y+1/2,z+1/2
 4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number       33
_cell_length_a                    10.1798(5)
_cell_length_b                    10.8181(4)
_cell_length_c                    10.1946(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1122.69(8)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     2380
_cell_measurement_temperature     250.00(10)
_cell_measurement_theta_max       26.2520
_cell_measurement_theta_min       2.7280
_exptl_absorpt_coefficient_mu     0.135
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.88101
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             'clear colourless'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.6099
_exptl_crystal_description        irregular
_exptl_crystal_F_000              544.2973
_exptl_crystal_size_max           0.34
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.18
_diffrn_reflns_av_R_equivalents   0.0201
_diffrn_reflns_av_unetI/netI      0.0242
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_number             4937
_diffrn_reflns_theta_full         26.0000
_diffrn_reflns_theta_max          26.36
_diffrn_reflns_theta_min          2.75
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       250.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  8.0945
_diffrn_detector_type             EosS2
_diffrn_measured_fraction_theta_full 0.9449
_diffrn_measured_fraction_theta_max 0.9417
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -55.00  66.00   1.00   11.86    --   25.07 -77.00 -30.00  121
  2  ω   -107.00  57.00   1.00   11.86    --  -26.94  19.00-120.00  164
  3  ω   -101.00 -76.00   1.00   11.86    --  -26.94 -57.00-180.00   25
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0137519000
_diffrn_orient_matrix_UB_12       0.0573918000
_diffrn_orient_matrix_UB_13       -0.0307308000
_diffrn_orient_matrix_UB_21       -0.0029308000
_diffrn_orient_matrix_UB_22       0.0290113000
_diffrn_orient_matrix_UB_23       0.0623235000
_diffrn_orient_matrix_UB_31       0.0682235000
_diffrn_orient_matrix_UB_32       0.0128739000
_diffrn_orient_matrix_UB_33       -0.0035265000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.919
_reflns_limit_h_max               12
_reflns_limit_h_min               -12
_reflns_limit_k_max               13
_reflns_limit_k_min               -13
_reflns_limit_l_max               12
_reflns_limit_l_min               -12
_reflns_number_gt                 1992
_reflns_number_total              2179
_reflns_odcompleteness_completeness 95.60
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_threshold_expression      I>=2u(I)
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution     'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max          0.2241
_refine_diff_density_min          -0.1565
_refine_diff_density_rms          0.0382
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack    0(2)
_refine_ls_d_res_high             0.8004
_refine_ls_d_res_low              7.4193
_refine_ls_goodness_of_fit_ref    1.0600
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_constraints     0
_refine_ls_number_parameters      180
_refine_ls_number_reflns          2179
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0425
_refine_ls_R_factor_gt            0.0382
_refine_ls_restrained_S_all       1.0600
_refine_ls_shift/su_max           0.0000
_refine_ls_shift/su_mean          0.0000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0895
_refine_ls_wR_factor_ref          0.0922
_olex2_refinement_description
;
;
_atom_sites_solution_primary      iterative
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 C1 C 0.3492(2) 0.61787(18) 0.5672(2) 0.0353(5) Uani 1.000000 .
 C2 C 0.4664(2) 0.65232(18) 0.6298(2) 0.0369(5) Uani 1.000000 .
 C3 C 0.5168(2) 0.6023(2) 0.7495(2) 0.0390(5) Uani 1.000000 .
 C4 C 0.2539(2) 0.5275(2) 0.6004(2) 0.0428(6) Uani 1.000000 .
 N1 N 0.33989(19) 0.68508(16) 0.45766(19) 0.0388(4) Uani 1.000000 .
 N2 N 0.5297(2) 0.73725(17) 0.5653(2) 0.0446(5) Uani 1.000000 .
 N3 N 0.5575(2) 0.5592(2) 0.8426(2) 0.0569(6) Uani 1.000000 .
 N4 N 0.1794(2) 0.4537(2) 0.6272(3) 0.0622(6) Uani 1.000000 .
 O1 O 0.45740(17) 0.76215(15) 0.45547(17) 0.0492(4) Uani 1.000000 .
 O2 O 0.26307(17) 0.69381(18) 0.36832(17) 0.0550(5) Uani 1.000000 .
 C1A C 0.8611(2) 0.35983(19) 0.5812(2) 0.0394(5) Uani 1.000000 .
 C2A C 0.8527(2) 0.4745(2) 0.6434(2) 0.0421(6) Uani 1.000000 .
 C3A C 0.9179(3) 0.5125(2) 0.7600(3) 0.0467(6) Uani 1.000000 .
 C4A C 0.9391(3) 0.2536(2) 0.6100(2) 0.0470(6) Uani 1.000000 .
 N1A N 0.7843(2) 0.36504(18) 0.4739(2) 0.0453(5) Uani 1.000000 .
 N2A N 0.7756(2) 0.54976(17) 0.5811(2) 0.0481(5) Uani 1.000000 .
 N3A N 0.9697(3) 0.5461(3) 0.8509(3) 0.0742(7) Uani 1.000000 .
 N4A N 1.0028(3) 0.17025(19) 0.6321(2) 0.0622(6) Uani 1.000000 .
 O1A O 0.72970(17) 0.48911(17) 0.4742(2) 0.0559(5) Uani 1.000000 .
 O2A O 0.75526(18) 0.29730(19) 0.38458(19) 0.0650(6) Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C1 C2 1.404(3) . ?
 C1 C4 1.418(3) . ?
 C1 N1 1.336(3) . ?
 C2 C3 1.430(3) . ?
 C2 N2 1.301(3) . ?
 C3 N3 1.136(3) . ?
 C4 N4 1.135(3) . ?
 N1 O1 1.458(2) . ?
 N1 O2 1.204(2) . ?
 N2 O1 1.366(3) . ?
 C1A C2A 1.396(3) . ?
 C1A C4A 1.427(3) . ?
 C1A N1A 1.346(3) . ?
 C2A C3A 1.422(4) . ?
 C2A N2A 1.296(3) . ?
 C3A N3A 1.127(4) . ?
 C4A N4A 1.133(3) . ?
 N1A O1A 1.453(3) . ?
 N1A O2A 1.205(3) . ?
 N2A O1A 1.356(3) . ?

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_3
  _geom_angle_publ_flag
 C4 C1 C2 131.0(2) . . ?
 N1 C1 C2 107.24(19) . . ?
 N1 C1 C4 121.8(2) . . ?
 C3 C2 C1 126.3(2) . . ?
 N2 C2 C1 112.2(2) . . ?
 N2 C2 C3 121.4(2) . . ?
 N3 C3 C2 177.9(2) . . ?
 N4 C4 C1 178.8(3) . . ?
 O1 N1 C1 105.40(18) . . ?
 O2 N1 C1 136.2(2) . . ?
 O2 N1 O1 118.44(18) . . ?
 O1 N2 C2 106.69(18) . . ?
 N2 O1 N1 108.45(15) . . ?
 C4A C1A C2A 131.0(2) . . ?
 N1A C1A C2A 107.2(2) . . ?
 N1A C1A C4A 121.6(2) . . ?
 C3A C2A C1A 127.4(2) . . ?
 N2A C2A C1A 111.9(2) . . ?
 N2A C2A C3A 120.7(2) . . ?
 N3A C3A C2A 177.9(3) . . ?
 N4A C4A C1A 178.8(3) . . ?
 O1A N1A C1A 105.00(18) . . ?
 O2A N1A C1A 137.0(2) . . ?
 O2A N1A O1A 118.0(2) . . ?
 O1A N2A C2A 107.36(17) . . ?
 N2A O1A N1A 108.49(16) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.740
