Dichloridobis(2-chlorobenzyl-κ<i>C</i>)[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]tin(IV)
Tan, Chui Lian; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m694–; doi:10.1107/S1600536809019242

data_2222188
_publ_section_title
Dichloridobis(2-chlorobenzyl-\k<i>C</i>)[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\k^2^<i>N</i>^2^,<i>N</i>^3^]tin(IV)
_journal_coeditor_code           XU2527
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m694
_journal_paper_doi               10.1107/S1600536809019242
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C7 H6 Cl)2 Cl2 (C20 H14 N4)]'
_chemical_formula_moiety         'C34 H26 Cl4 N4 Sn'
_chemical_formula_sum            'C34 H26 Cl4 N4 Sn'
_chemical_formula_weight         751.08
_chemical_name_systematic
;
Dichloridobis(2-chlorobenzyl-\k<i>C</i>)[5,6-diphenyl-3-(2-pyridyl)-
1,2,4-triazine-\k^2^<i>N</i>^2^,<i>N</i>^3^]tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3421(4)
_cell_length_b                   9.95210(10)
_cell_length_c                   21.0742(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     6284.75(14)
_computing_cell_refinement       'APEX2 (Bruker, 2007) [SMART?]'
_computing_data_collection
'APEX2 (Bruker, 2007) [SMART software with SMART APEX machine?]'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.7176
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         14419
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                12295
_reflns_number_total             14419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2527.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222188
_cod_database_fobs_code          2222188