Tricyclohexyl(3,5-dibromo-2-hydroxybenzoato-κ<i>O</i>)tin(IV)
Liu, Xi-Cheng; Jiang, Wen-Tao; Shan, Peng-Cheng; Ding, Wen-Chao; Acta Crystallographica Section E 67 (2011) m883–; doi:10.1107/S1600536811020496

data_2230571
_publ_section_title
;
 Tricyclohexyl(3,5-dibromo-2-hydroxybenzoato-\k<i>O</i>)tin(IV)
;
_journal_coeditor_code           BH2352
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_paper_doi               10.1107/S1600536811020496
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H11)3 (C7 H3 Br2 O3)]'
_chemical_formula_moiety         'C25 H36 Br2 O3 Sn'
_chemical_formula_sum            'C25 H36 Br2 O3 Sn'
_chemical_formula_weight         663.05
_chemical_melting_point          392
_chemical_name_systematic
;
Tricyclohexyl(3,5-dibromo-2-hydroxybenzoato-\k<i>O</i>)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.200(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4912(13)
_cell_length_b                   17.640(2)
_cell_length_c                   18.0655(18)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.41
_cell_volume                     2690.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19711
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0654P)^2^+2.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3416
_reflns_number_total             5000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2352.cif
_cod_data_source_block           I
_cod_original_cell_volume        2690.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230571
_cod_database_fobs_code          2230571