Chlorodimethyl(<i>N</i>-methylpyrrolidinone)tin(IV)-μ-chloro-dichlorodimethyltin(IV)
König, Uwe-Christoph; Berkei, Michael; Hirsch, Claudia; Preut, Hans; Mitchell, Terence Nigel; Acta Crystallographica Section C 56 (2000) e450–e451; doi:10.1107/S0108270100011963

data_2011474
_publ_section_title
Chlorodimethyl(<i>N</i>-methylpyrrolidinone)tin(IV)-\m-chloro-dichlorodimethyltin(IV)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e450
_journal_page_last               e451
_journal_paper_doi               10.1107/S0108270100011963
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn2 Cl4 (C H3)4 (C5 H9 N O)]'
_chemical_formula_moiety         'C9 H21 Cl4 N O Sn2'
_chemical_formula_sum            'C9 H21 Cl4 N O Sn2'
_chemical_formula_weight         538.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.45(3)
_cell_angle_beta                 84.36(3)
_cell_angle_gamma                84.38(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3650(15)
_cell_length_b                   10.311(2)
_cell_length_c                   12.311(3)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.38
_cell_volume                     908.6(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (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 .937
_diffrn_measured_fraction_theta_max .889
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
278 frames via \w-rotation (\D\w = 1\%) at different \k
values and two times 25 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  .046
_diffrn_reflns_av_sigmaI/netI    .0933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5442
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             516
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .08
_refine_diff_density_max         .760
_refine_diff_density_min         -.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .804
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                2466
_reflns_number_total             3557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0036.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^)] 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^)] 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        908.6(3)
_cod_database_code               2011474
_cod_database_fobs_code          2011474