Space-group revision for bis(<i>N</i>-ethyl-<i>N</i>-isopropyldithiocarbamato)lead(II)
Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) IUC9900091–; doi:10.1107/S0108270199099102

data_2008826
_publ_section_title
;
 Space-group revision for
 bis(<i>N</i>-ethyl-<i>N</i>-isopropyldithiocarbamato)lead(II)
;
_journal_data_validation_number  IUC9900091
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900091
_journal_paper_doi               10.1107/S0108270199099102
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pb (C6 H12 N S2)2]'
_chemical_formula_moiety         'C12 H24 N2 Pb S4'
_chemical_formula_sum            'C12 H24 N2 Pb S4'
_chemical_formula_weight         531.76
_chemical_name_systematic
;
 Bis(N-ethyl-N-iso-propyldithiocarbamato)lead(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.478(4)
_cell_length_b                   9.718(2)
_cell_length_c                   8.734(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      9.0
_cell_volume                     1861.8(7)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1770
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.501
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'[North et al. (1968) in WinGX (Farrugia, 1998)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.172
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     constr
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.5805P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                1322
_reflns_number_total             1647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0132.cif
_cod_data_source_block           titopb
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1861.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008826