Dichloridooctakis(2-chlorobenzyl)di-μ~2~-hydroxido-di-μ~3~-oxido-tetratin(IV)
Zhang, Qi-Jun; Yin, Han-Dong; Wen, Li-Yuan; Wang, Da-Qi; Acta Crystallographica Section E 65 (2009) m1494–; doi:10.1107/S1600536809045176

data_2224092
_publ_section_title
Dichloridooctakis(2-chlorobenzyl)di-\m~2~-hydroxido-di-\m~3~-oxido-tetratin(IV)
_journal_coeditor_code           XU2652
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1494
_journal_paper_doi               10.1107/S1600536809045176
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn4 (C7 H6 Cl)8 Cl2 O2 (O H)2]'
_chemical_formula_moiety         'C56 H50 Cl10 O4 Sn4'
_chemical_formula_sum            'C56 H50 Cl10 O4 Sn4'
_chemical_formula_weight         1616.22
_chemical_name_systematic
Dichloridooctakis(2-chlorobenzyl)di-\m~2~-hydroxido-di-\m~3~-oxido-tetratin(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                74.656(2)
_cell_angle_beta                 67.942(2)
_cell_angle_gamma                75.753(2)
_cell_formula_units_Z            1
_cell_length_a                   10.986(2)
_cell_length_b                   11.227(2)
_cell_length_c                   13.573(3)
_cell_measurement_reflns_used    4036
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      2.545
_cell_volume                     1475.9(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7669
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.5345
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
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_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^)+(0.0262P)^2^+2.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3865
_reflns_number_total             5112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2652.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1475.9(6)
_cod_database_code               2224092
_cod_database_fobs_code          2224092