Bromodimethyl(<i>N</i>-methylpyrrolidin-2-one-<i>O</i>)tin(IV)-di-μ-bromo-bromodimethyltin(IV)
König, Uwe-Christoph; Berkei, Michael; Hirsch, Claudia; Preut, Hans; Mitchell, Terence Nigel; Acta Crystallographica Section C 56 (2000) e550–e551; doi:10.1107/S0108270100014980

data_2011634
_publ_section_title
Bromodimethyl(<i>N</i>-methylpyrrolidin-2-one-<i>O</i>)tin(IV)-di-\m-bromo-bromodimethyltin(IV)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e550
_journal_page_last               e551
_journal_paper_doi               10.1107/S0108270100014980
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn2 Br4 (C H3)4 (C5 H9 N O)]'
_chemical_formula_sum            'C9 H21 Br4 N O Sn2'
_chemical_formula_weight         716.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5279(3)
_cell_length_b                   10.4817(4)
_cell_length_c                   24.7865(11)
_cell_measurement_reflns_used    12688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.64
_cell_volume                     1955.78(14)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_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 .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
443 frames via \w-rotation (\D\w=1\%) at different \k-angles and two
times 75 s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .0862
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12688
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .777
_refine_diff_density_min         -.980
_refine_ls_abs_structure_details 'Flack (1983); 1570 Friedel pairs'
_refine_ls_abs_structure_Flack   .117(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .903
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0131P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .065
_reflns_number_gt                2662
_reflns_number_total             3713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0424.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^)+(0.0131P)^2^] 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^)+(0.0131P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011634
_cod_database_fobs_code          2011634