Bis(<i>N</i>-cyclohexyl-<i>N</i>-ethyldithiocarbamato-<i>S</i>,<i>S</i>')lead(II)
Baba, Ibrahim; Farina, Yang; Othman, A. Hamid; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Ng, Seik Weng; Acta Crystallographica Section E 57 (2001) m35–m36; doi:10.1107/S1600536800020146

data_2200064
_publ_section_title
Bis(<i>N</i>-cyclohexyl-<i>N</i>-ethyldithiocarbamato-<i>S</i>,<i>S</i>')lead(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m35
_journal_page_last               m36
_journal_paper_doi               10.1107/S1600536800020146
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pb (C9 H16 N S2)2]'
_chemical_formula_moiety         '(C9 H16 N S2)2, Pb'
_chemical_formula_sum            'C18 H32 N2 Pb S4'
_chemical_formula_weight         611.89
_chemical_name_systematic
;
Di(N-cyclohexyl-N-ethyldithiocarbamato)lead(II)
;
_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                95.5860(10)
_cell_angle_beta                 92.9780(10)
_cell_angle_gamma                99.1420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7180(2)
_cell_length_b                   10.1871(2)
_cell_length_c                   11.8751(3)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.65
_cell_volume                     1152.45(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .905
_diffrn_measured_fraction_theta_max .905
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       \w
_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  .030
_diffrn_reflns_av_sigmaI/netI    .0736
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10652
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  .158
_exptl_absorpt_correction_T_min  .073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.324
_refine_diff_density_min         -2.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .108
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .146
_reflns_number_gt                4557
_reflns_number_total             7977
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na6024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2200064
_cod_database_fobs_code          2200064