Aquabis(4-chlorobenzyl)bis(nicotinato-κ^2^<i>O</i>,<i>O</i>')tin(IV)
Keng, Thy Chun; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m662–; doi:10.1107/S1600536811015728

data_2230241
_publ_section_title
;
 Aquabis(4-chlorobenzyl)bis(nicotinato-\k^2^<i>O</i>,<i>O</i>')tin(IV)
;
_journal_coeditor_code           BT5527
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m662
_journal_paper_doi               10.1107/S1600536811015728
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C7 H6 Cl)2 (C6 H4 N O2)2 (H2 O)]'
_chemical_formula_moiety         'C26 H22 Cl2 N2 O5 Sn'
_chemical_formula_sum            'C26 H22 Cl2 N2 O5 Sn'
_chemical_formula_weight         632.05
_chemical_name_systematic
;
Aquabis(4-chlorobenzyl)bis(nicotinato-\k^2^<i>O</i>,<i>O</i>')tin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.6490(5)
_cell_angle_beta                 87.6290(5)
_cell_angle_gamma                66.5051(4)
_cell_formula_units_Z            2
_cell_length_a                   9.02190(10)
_cell_length_b                   10.59290(10)
_cell_length_c                   14.5866(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.46
_cell_volume                     1256.93(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11404
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.509
_refine_diff_density_min         -1.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0385
_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^)+(0.1028P)^2^+1.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                5416
_reflns_number_total             5673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5527.cif
_cod_data_source_block           I
_cod_database_code               2230241
_cod_database_fobs_code          2230241