Di-μ-nicotinato-κ^2^<i>N</i>:<i>O</i>;κ^2^<i>O</i>:<i>N</i>-bis[aquabis(4-bromobenzyl)(nicotinato-κ^2^<i>O</i>,<i>O</i>')tin(IV)]
Keng, Chun Thy; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1008–; doi:10.1107/S1600536810028643

data_2227028
_publ_section_title
;
 Di-\m-nicotinato-\k^2^<i>N</i>:<i>O</i>;\k^2^<i>O</i>:<i>N</i>-bis[aquabis(4-bromobenzyl)(nicotinato-\k^2^<i>O</i>,<i>O</i>')tin(IV)]
;
_journal_coeditor_code           NK2048
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1008
_journal_paper_doi               10.1107/S1600536810028643
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn2 (C7 H6 Br)4 (C6 H4 N O2)4 (H2 O)2]'
_chemical_formula_moiety         'C52 H44 Br4 N4 O10 Sn2'
_chemical_formula_sum            'C52 H44 Br4 N4 O10 Sn2'
_chemical_formula_weight         1441.93
_chemical_name_systematic
;
Di-\m-nicotinato-\k^2^<i>N</i>:<i>O</i>;\k^2^<i>O</i>:<i>N</i>-
bis[aquabis(4-bromobenzyl)(nicotinato-\k^2^<i>O</i>,<i>O</i>')tin(IV)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3754(13)
_cell_length_b                   16.7568(7)
_cell_length_c                   21.5642(10)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     10251.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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 diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48701
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  0.5745
_exptl_absorpt_correction_T_min  0.2564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                9879
_reflns_number_total             11790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227028
_cod_database_fobs_code          2227028