The crystal structure of N-(2-methoxy-4,5-bis[phenylselanyl]phenyl)picolinamide, C25H20N2O2Se2
Wang, Lu-Yao; Wang, Qing; Zhang, Meng-Meng; Li, Ping-Ping; Guo, Xiao-Long; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 249–250; doi:10.1515/ncrs-2020-0486

data_8104935
_publ_section_title
;
 The crystal structure of
 N-(2-methoxy-4,5-bis[phenylselanyl]phenyl)picolinamide, C25H20N2O2Se2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              249
_journal_page_last               250
_journal_paper_doi               10.1515/ncrs-2020-0486
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C25 H20 N2 O2 Se2'
_chemical_formula_sum            'C25 H20 N2 O2 Se2'
_chemical_formula_weight         538.35
_chemical_name_systematic
;
<i>N</i>-(2-methoxy-4,5-bis[phenylselanyl]phenyl)picolinamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                75.1300(10)
_cell_angle_beta                 81.8240(10)
_cell_angle_gamma                72.329(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6050(2)
_cell_length_b                   9.7531(2)
_cell_length_c                   13.2788(2)
_cell_measurement_reflns_used    10503
_cell_measurement_temperature    294.45(10)
_cell_measurement_theta_max      74.3590
_cell_measurement_theta_min      4.8790
_cell_volume                     1142.75(4)
_computing_cell_refinement
'CrysAlis^Pro^, 1.171.39.33c (Rigaku OD, 2017) [1]'
_computing_data_collection
'CrysAlis^Pro^, 1.171.39.33c (Rigaku OD, 2017) [1]'
_computing_data_reduction
'CrysAlis^Pro^, 1.171.39.33c (Rigaku OD, 2017) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [4]'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.45(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243253000
_diffrn_orient_matrix_UB_12      -0.0692929000
_diffrn_orient_matrix_UB_13      0.1164602000
_diffrn_orient_matrix_UB_21      0.1197127000
_diffrn_orient_matrix_UB_22      -0.1322840000
_diffrn_orient_matrix_UB_23      -0.0296717000
_diffrn_orient_matrix_UB_31      0.1164151000
_diffrn_orient_matrix_UB_32      0.0816434000
_diffrn_orient_matrix_UB_33      -0.0060044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12742
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.509
_diffrn_reflns_theta_min         4.844
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41153
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.6406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4268
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0486_suppl.cif
_cod_data_source_block           20191122-1-7
_cod_database_code               8104935
_chemical_oxdiff_formula         'C1 H1 O1 N1 Se1'
_shelx_estimated_absorpt_t_max   0.677
_shelx_estimated_absorpt_t_min   0.363
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97