Aqua[4-(1<i>H</i>-benzimidazol-2-yl)benzoato]triphenyltin(IV) dioxane solvate
Fang, Xiao-Niu; Xiao, Yi-An; Sui, Yan; Chen, Hong-Mei; Zuo, Chuan-Peng; Acta Crystallographica Section E 62 (2006) m2519–m2521; doi:10.1107/S1600536806035409

data_2210582
_publ_section_title
;
 Aqua[4-(1<i>H</i>-benzimidazol-2-yl)benzoato]triphenyltin(IV) dioxane
 solvate
;
_journal_coeditor_code           EZ2030
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2519
_journal_page_last               m2521
_journal_paper_doi               10.1107/S1600536806035409
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Sn (C6 H5)3 (C14 H9 N2 O2) (H2 O)] , C4 H8 O2'
_chemical_formula_moiety         'C32 H26 N2 O3 Sn , C4 H8 O2'
_chemical_formula_sum            'C36 H34 N2 O5 Sn'
_chemical_formula_weight         693.34
_chemical_melting_point_gt       573
_chemical_name_systematic
;
Aqua[4-(1H-benzimidazol-2-yl)benzoato]triphenyltin(IV) dioxane solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.617(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.233(3)
_cell_length_b                   11.580(2)
_cell_length_c                   19.047(4)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.2
_cell_volume                     3265.4(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics
'APEX2 and MERCURY (Version 1.4; Macrae <i>et al.</i>,  2006)'
_computing_publication_material  APEX2
_computing_structure_refinement  APEX2
_computing_structure_solution    APEX2
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.091
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27888
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.082P)^2^+3.11P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                4923
_reflns_number_total             7464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3265.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210582
_cod_database_fobs_code          2210582