2,6-Bis(benzimidazol-2-yl)pyridine complexes of group 14 elements.
Swidan, Ala'aeddeen; St Onge, P Blake J; Binder, Justin F.; Suter, Riccardo; Burford, Neil; Macdonald, Charles L. B.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7835–7843; doi:10.1039/c9dt00995g

data_7049957
_publ_section_title
;
 2,6-Bis(benzimidazol-2-yl)pyridine complexes of group 14 elements.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7835
_journal_page_last               7843
_journal_paper_doi               10.1039/c9dt00995g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C35 H25 F6 N5 O6 S2 Sn'
_chemical_formula_sum            'C35 H25 F6 N5 O6 S2 Sn'
_chemical_formula_weight         908.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.776(11)
_cell_length_b                   12.477(11)
_cell_length_c                   20.178(16)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      3.05
_cell_volume                     3468(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.94
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84848
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.952
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1057 before and 0.0699 after correction. The Ratio of minimum to maximum transmission is 0.9033. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 5597 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         13043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+4.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                12393
_reflns_number_total             13043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00995g2.cif
_cod_data_source_block           as1175_p21
_cod_depositor_comments
'Adding full bibliography for 7049950--7049959.cif.'
_cod_database_code               7049957
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20'(H20A,H20B), C20(H20C,H20D), C27(H27C,H27D), C27'(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C4(H4), C4'(H4'), C23'(H23'), C3(H3), C5(H5), C2'(H2'), C25(H25),
 C15(H15), C2(H2), C15'(H15'), C26'(H26'), C17(H17), C9'(H9'), C16(H16), C9(H9),
  C22'(H22'), C32(H32), C10'(H10'), C18(H18), C16'(H16'), C30'(H30'), C26(H26),
 C10(H10), C17'(H17'), C24'(H24'), C5'(H5'), C24(H24), C33(H33), C11(H11),
 C18'(H18'), C31(H31), C29'(H29'), C31'(H31'), C22(H22), C11'(H11'), C29(H29),
 C25'(H25'), C30(H30), C23(H23), C33'(H33'), C32'(H32')
;
_shelx_res_checksum              34868
_shelx_hkl_checksum              88839
_olex2_submission_special_instructions 'No special instructions were received'