Di-<i>n</i>-butylbis(2',4'-difluoro-4-hydroxybiphenyl-3-carboxylato-<i>O,O</i>')tin(IV)
Hans, Karm; Parvez, Masood; Ahmad, Fiaz; Ali, Saqib; Mazhar, Muhammad; Munir, Arshad; Acta Crystallographica Section E 58 (2002) m441–m443; doi:10.1107/S1600536802012655

data_2201680
_publ_section_title
Di-<i>n</i>-butylbis(2',4'-difluoro-4-hydroxybiphenyl-3-carboxylato-<i>O,O</i>')tin(IV)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m441
_journal_page_last               m443
_journal_paper_doi               10.1107/S1600536802012655
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn (C4 H9)2 (C13 H7 F2 O3)2]'
_chemical_formula_moiety         'C34 H32 F4 O6 Sn'
_chemical_formula_sum            'C34 H32 F4 O6 Sn'
_chemical_formula_weight         731.29
_chemical_name_common
;
Di-n-butylbis(2',4'-difluoro-4-hydroxybiphenyl-3-carboxylato-O,O')tin(IV)
;
_chemical_name_systematic
;
Di-n-butylbis(2',4'-difluoro-4-hydroxybiphenyl-3-carboxylato-O,O')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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0917(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.36760(10)
_cell_length_b                   9.22780(10)
_cell_length_c                   33.3643(5)
_cell_measurement_reflns_used    12703
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.0
_cell_volume                     3160.19(7)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12703
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        ' < 0.1 '
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0497
_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^)+(0.075P)^2^+5.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                5776
_reflns_number_total             6945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6028.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201680
_cod_database_fobs_code          2201680