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_7049954
_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         'C37 H21 Cl F12 N5 Sn, Cl3 Sn'
_chemical_formula_sum            'C37 H21 Cl4 F12 N5 Sn2'
_chemical_formula_weight         1142.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                75.357(4)
_cell_angle_beta                 80.979(4)
_cell_angle_gamma                79.243(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1861(13)
_cell_length_b                   13.4274(18)
_cell_length_c                   17.478(2)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      3.09
_cell_volume                     2035.5(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      170.2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99263
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.965
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0843 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.8718. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.305
_refine_diff_density_max         2.616
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0345P)^2^+32.9559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8163
_reflns_number_total             9248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00995g2.cif
_cod_data_source_block           as723_p-1_new
_cod_depositor_comments
'Adding full bibliography for 7049950--7049959.cif.'
_cod_database_code               7049954
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.644
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-F3 \\sim C34-F3A
 with sigma of 0.02
 C34-F10 \\sim C34-F10A
 with sigma of 0.02
 C34-F12 \\sim C34-F12A
 with sigma of 0.02
 F2-C0AA \\sim F2A-C0AA
 with sigma of 0.02
 C0AA-F11 \\sim C0AA-F11A
 with sigma of 0.02
 C0AA-F13 \\sim C0AA-F13A
 with sigma of 0.02
 F2-F11 \\sim F2-F13 \\sim F11-F13 \\sim F13A-F2A \\sim F13A-F11A \\sim F2A-F11A
 with sigma of 0.04
 C0AA-C30 \\sim C0AA-F2 \\sim C0AA-F11 \\sim C0AA-F13 \\sim C0AA-F13A \\sim
C0AA-F2A \\sim C0AA-F11A
 with sigma of 0.02
 F3-F10 \\sim F3-F12 \\sim F10-F12 \\sim F10A-F12A \\sim F10A-F3A \\sim F12A-F3A
 with sigma of 0.04
 C34-C23 \\sim C34-F3 \\sim C34-F10 \\sim C34-F12 \\sim C34-F10A \\sim C34-F12A
\\sim C34-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, F3, F10, F12, F10A, F12A, F3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F2, C0AA, F11, F13, F13A, F2A, F11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F10A)=Sof(F12A)=Sof(F3A)=1-FVAR(1)
 Sof(F3)=Sof(F10)=Sof(F12)=FVAR(1)
 Sof(F13A)=Sof(F2A)=Sof(F11A)=1-FVAR(2)
 Sof(F2)=Sof(F11)=Sof(F13)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C17(H17), C5(H5), C11(H11), C2(H2), C3(H3), C15(H15),
 C18(H18), C4(H4), C16(H16), C33(H33), C29(H29), C22(H22), C26(H26), C24(H24),
 C31(H31)
;
_shelx_res_checksum              74667
_shelx_hkl_checksum              78368
_olex2_submission_special_instructions 'No special instructions were received'