Dibromido(<i>N</i>-phenylbenzamidine-κ<i>N</i>')tin(II)
Ma, Xiuming; IUCrData 2 (2017) x170316–; doi:10.1107/S2414314617003169

data_1545385
_publ_section_title
;
 Dibromido(<i>N</i>-phenylbenzamidine-\k<i>N</i>')tin(II)
;
_journal_coeditor_code           ZQ4017
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170316
_journal_paper_doi               10.1107/S2414314617003169
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Sn Br2 (C13 H12 N2)]'
_chemical_formula_moiety         'C13 H12 Br2 N2 Sn'
_chemical_formula_sum            'C13 H12 Br2 N2 Sn'
_chemical_formula_weight         474.76
_chemical_name_systematic
;
Dibromido(<i>N</i>-phenylbenzamidine-\k<i>N</i>')tin(II)
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                111.205(4)
_cell_angle_beta                 90.226(5)
_cell_angle_gamma                109.381(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0315(11)
_cell_length_b                   9.7147(14)
_cell_length_c                   10.7577(15)
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.916
_cell_volume                     730.81(18)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7880
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    7.199
_exptl_absorpt_correction_T_max  0.7148
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.565
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0169P)^2^+1.8927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2278
_reflns_number_total             2558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1545385
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.715
_shelx_hkl_checksum              32989
_shelx_res_checksum              14710
_cod_database_fobs_code 1545385