<i>catena</i>-[Cd{μ-S(CH~2~)~3~NHMe~2~}Br~2~]
Clegg, W.; Casals, I.; González-Duarte, P.; Acta Crystallographica Section C 49 (1993) 129–130; doi:10.1107/S0108270192010746

data_2002082
_publ_section_title
;
 <i>catena</i>-[Cd{\m-S(CH~2~)~3~NHMe~2~}Br~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              129
_journal_page_last               130
_journal_paper_doi               10.1107/S0108270192010746
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C5 H13 Br2 Cd N S'
_chemical_formula_weight         391.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;International Tables  for Crystallography (1992, Vol. C, Tables 4.2.6.8
 and 6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9930(10)
_cell_length_b                   6.8236(6)
_cell_length_c                   16.398(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    240.0(10)
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      10.04
_cell_volume                     1112.0(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      240.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
;
\w/\q scans with on-line profile fitting (Clegg, 1981)
;
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5481
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    9.279
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   'empirical (SHELXTL/PC; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.597
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+(0.0100P)^2^+24.2500P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1412
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          1652
_reflns_number_total             1940
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            al1022.cif
_cod_data_source_block           al1022_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+(0.0100P)^2^+24.2500P], 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^)+(0.0100P)^2^+24.2500P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002082