Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14 site as an L, X and Z-type ligand.
Wächtler, Erik; Gericke, Robert; Brendler, Erica; Gerke, Birgit; Langer, Thorsten; Pöttgen, Rainer; Zhechkov, Lyuben; Heine, Thomas; Wagler, Jörg; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14252–14264; doi:10.1039/c6dt01621a

data_7040248
_publ_section_title
;
 Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14
 site as an L, X and Z-type ligand.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14252
_journal_page_last               14264
_journal_paper_doi               10.1039/c6dt01621a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H23 Cl2 N2 Ni P S4 Sn'
_chemical_formula_sum            'C32 H23 Cl2 N2 Ni P S4 Sn'
_chemical_formula_weight         843.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.098(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8975(3)
_cell_length_b                   17.3839(6)
_cell_length_c                   12.3904(5)
_cell_measurement_reflns_used    21180
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      2.34
_cell_volume                     1625.89(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15598
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.996
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   xshape
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 2508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0452P)^2^+1.3976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                5404
_reflns_number_total             5578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01621a2.cif
_cod_data_source_block           Cl2SnbztzS2NiPPh3
_cod_depositor_comments
'Adding full bibliography for 7040238--7040250.cif.'
_cod_database_code               7040248
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.823
_shelx_res_checksum              30398