Redetermination of bis[di-<i>n</i>-butylbis(thiophene-2-carboxylato-<i>O</i>,<i>O</i>')tin(VI) oxide] at low temperature
Yahyi, Abderrahmane; Et-touhami, Abdelkader; Zidane, Ismail; Benchat, Nour-eddine; El-Bali, Brahim; Bolte, Michael; Acta Crystallographica Section E 57 (2001) m148–m150; doi:10.1107/S1600536801004214

data_2200151
_publ_section_title
;
 Redetermination of
 bis[di-<i>n</i>-butylbis(thiophene-2-carboxylato-<i>O</i>,<i>O</i>')tin(VI)
 oxide] at low temperature
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_page_last               m150
_journal_paper_doi               10.1107/S1600536801004214
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn4 O2 (C5 H3 O2 S)4 (C4 H9)8]'
_chemical_formula_moiety         'C52 H84 O10 S4 Sn4'
_chemical_formula_sum            'C52 H84 O10 S4 Sn4'
_chemical_formula_weight         1472.19
_chemical_name_common
;
Bis[di-n-butylbis(thiophene-2-carboxylato-O,O')tin(VI)  oxide]
;
_chemical_name_systematic
;
octa-n-butyl-1\k^2^C,2\k^2^C,3\k^2^C,4\k^2^C-di-\m~3~-oxo-
1:2:3\k^3^O;2:3:4:\k^3^O-tetrakis(thiophene-2-carboxylate)-
1\kO;1:2\k^2^O:O';3:4\k^2^O:O';4\kO-tetratin(VI)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.495(2)
_cell_length_b                   17.324(3)
_cell_length_c                   13.471(2)
_cell_measurement_reflns_used    492
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3145.0(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Siemens, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .850
_diffrn_measured_fraction_theta_max .850
_diffrn_measurement_device_type  'Siemens CCD three-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12639
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         83
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  .550
_exptl_absorpt_correction_T_min  .470
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .34
_refine_diff_density_max         .47
_refine_diff_density_min         -.57
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      .97
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .022
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .049
_reflns_number_gt                7626
_reflns_number_total             8637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      'P 21'
_cod_database_code               2200151
_cod_database_fobs_code          2200151