The crystal structure of 1,1,1,3,3,3-hexaphenyldistannoxane – 2,2′-bipyridine (1/1), C46H38N2OSn2
Sun, Junshan; Kong, Yan; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 445–447; doi:10.1515/ncrs-2018-0457

data_8105676
_publ_section_title
;
 The crystal structure of 1,1,1,3,3,3-hexaphenyldistannoxane --
 2,2&#x2032;-bipyridine (1/1), C46H38N2OSn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               447
_journal_paper_doi               10.1515/ncrs-2018-0457
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C46 H38 N2 O Sn2'
_chemical_formula_weight         872.16
_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
_audit_creation_method           SHELXL-2015/1
_cell_angle_alpha                95.397(5)
_cell_angle_beta                 90.138(5)
_cell_angle_gamma                119.283(5)
_cell_formula_units_Z            2
_cell_length_a                   9.657(4)
_cell_length_b                   9.679(4)
_cell_length_c                   24.324(9)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.504
_cell_measurement_theta_min      2.427
_cell_volume                     1971.2(14)
_computing_cell_refinement       'SAINT [14]'
_computing_data_collection       'SMART [14]'
_computing_data_reduction        SAINT[14]
_computing_molecular_graphics    'SHELXL-2015 [15]'
_computing_structure_refinement  'SHELXL-2015 [15]'
_computing_structure_solution    'SHELXL-2015 [15]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10366
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    1.303
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0288P)^2^+0.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4869
_reflns_number_total             6869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0457_suppl.cif
_cod_data_source_block           0
_cod_original_cell_volume        1971.2(12)
_cod_database_code               8105676
_shelx_shelxl_version_number     2015/1
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.720