<i>cis</i>-Dibromo-<i>trans</i>-dimethyl-<i>cis</i>-bis(<i>N</i>,<i>N</i>-dimethylacetamide)tin(IV)
König, Uwe-Christoph; Berkei, Michael; Hirsch, Claudia; Preut, Hans; Mitchell, Terence Nigel; Acta Crystallographica Section C 56 (2000) e452–e453; doi:10.1107/S010827010001221X

data_2011458
_publ_section_title
<i>cis</i>-Dibromo-<i>trans</i>-dimethyl-<i>cis</i>-bis(<i>N</i>,<i>N</i>-dimethylacetamide)tin(IV)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e452
_journal_page_last               e453
_journal_paper_doi               10.1107/S010827010001221X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn Br2 (C H3)2 (C4 H9 N O)2]'
_chemical_formula_sum            'C10 H24 Br2 N2 O2 Sn'
_chemical_formula_weight         482.83
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.798(3)
_cell_length_b                   9.3350(19)
_cell_length_c                   13.729(3)
_cell_measurement_reflns_used    4990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.85
_cell_volume                     1687.3(7)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_publication_material  'SHELXL97 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '10 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .893
_diffrn_measured_fraction_theta_max .893
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
294 frames via \w rotation (\D\w = 1\%) at different \k
values and two times 80 s per frame
;
_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  .022
_diffrn_reflns_av_sigmaI/netI    .0523
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4990
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             936
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+1.0314P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                2307
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0387.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0276P)^2^+1.0314P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0276P)^2^+1.0314P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1687.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011458
_cod_database_fobs_code          2011458