
data_mo_BzOHSeOH_0m_a
# start Validation Reply Form
_vrf_PLAT417_mo_BzOHSeOH_0m_a    
;
PROBLEM: Short Inter D-H..H-D H002..H002..1.36 Ang.
RESPONSE: This alert arises because of very short H...H interaction involving 
two (O1--H002) units with enforced proximity. The bond between O1 and H002 is 
clearly defined, but there is little doubt about the average location of 
H-atoms. So this alert is the case of close proximity.
;
# Added during the CSD deposition process: Friday 21 July 2017 12:57 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H14 N2 O2 Se'
_chemical_formula_sum            'C11 H14 N2 O2 Se'
_chemical_formula_weight         285.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.0796(5)
_cell_length_b                   16.7307(9)
_cell_length_c                   8.3270(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.993(2)
_cell_angle_gamma                90
_cell_volume                     1209.71(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.00

_exptl_crystal_description       Daimond
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    3.091
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8855
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1153
_reflns_number_gt                843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.4274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1153
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.5000 0.72904(3) 0.7500 0.0880(3) Uani 1 2 d S T P . .
O1 O 0.0741(2) 0.54340(13) 0.6362(3) 0.0772(6) Uani 1 1 d . . . . .
H002 H 0.0002 0.5265 0.5618 0.116 Uiso 1 1 calc R U . . .
N1 N 0.3937(2) 0.57196(13) 0.6448(3) 0.0563(5) Uani 1 1 d . . . . .
C1 C 0.5000 0.6201(2) 0.7500 0.0571(9) Uani 1 2 d S T P . .
C2 C 0.4330(3) 0.49279(15) 0.6836(3) 0.0556(6) Uani 1 1 d . . . . .
C8 C 0.2598(3) 0.60114(18) 0.5162(3) 0.0654(7) Uani 1 1 d . . . . .
H00A H 0.2302 0.5623 0.4260 0.079 Uiso 1 1 calc R U . . .
H00B H 0.2862 0.6505 0.4699 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3636(3) 0.42201(17) 0.6130(4) 0.0695(7) Uani 1 1 d . . . . .
H007 H 0.2742 0.4219 0.5231 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1253(3) 0.61605(18) 0.5836(4) 0.0733(8) Uani 1 1 d . . . . .
H00C H 0.1558 0.6527 0.6778 0.088 Uiso 1 1 calc R U . . .
H00D H 0.0418 0.6404 0.4971 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4339(4) 0.35186(17) 0.6827(4) 0.0830(9) Uani 1 1 d . . . . .
H009 H 0.3912 0.3033 0.6378 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Se1 C1 1.822(4) . ?
O1 C9 1.416(3) . ?
O1 H002 0.8200 . ?
N1 C1 1.362(3) . ?
N1 C2 1.385(3) . ?
N1 C8 1.450(3) . ?
C1 N1 1.362(3) 2_656 ?
C2 C2 1.384(5) 2_656 ?
C2 C3 1.389(4) . ?
C8 C9 1.506(3) . ?
C8 H00A 0.9700 . ?
C8 H00B 0.9700 . ?
C3 C4 1.380(4) . ?
C3 H007 0.9300 . ?
C9 H00C 0.9700 . ?
C9 H00D 0.9700 . ?
C4 C4 1.383(7) 2_656 ?
C4 H009 0.9300 . ?

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
C9 O1 H002 109.5 . . ?
C1 N1 C2 109.2(2) . . ?
C1 N1 C8 124.0(2) . . ?
C2 N1 C8 126.7(2) . . ?
N1 C1 N1 107.4(3) . 2_656 ?
N1 C1 Se1 126.28(15) . . ?
N1 C1 Se1 126.28(15) 2_656 . ?
C2 C2 N1 107.04(14) 2_656 . ?
C2 C2 C3 121.49(18) 2_656 . ?
N1 C2 C3 131.5(3) . . ?
N1 C8 C9 112.1(2) . . ?
N1 C8 H00A 109.2 . . ?
C9 C8 H00A 109.2 . . ?
N1 C8 H00B 109.2 . . ?
C9 C8 H00B 109.2 . . ?
H00A C8 H00B 107.9 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 H007 121.6 . . ?
C2 C3 H007 121.6 . . ?
O1 C9 C8 110.4(2) . . ?
O1 C9 H00C 109.6 . . ?
C8 C9 H00C 109.6 . . ?
O1 C9 H00D 109.6 . . ?
C8 C9 H00D 109.6 . . ?
H00C C9 H00D 108.1 . . ?
C4 C4 C3 121.74(19) 2_656 . ?
C4 C4 H009 119.1 2_656 . ?
C3 C4 H009 119.1 . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.046



