Bis(μ-<i>N</i>-butyl-<i>N</i>-ethyldithiocarbamato-<i>S</i>:<i>S</i>')bis[(<i>N</i>-butyl-<i>N</i>-ethyldithiocarbamato)zinc(II)]
Baba, Ibrahim; Farina, Yang; Kassim, Karimah; Othman, A. Hamid; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Ng, Seik Weng; Acta Crystallographica Section E 57 (2001) m55–m56; doi:10.1107/S1600536800020808

data_2200169
_publ_section_title
Bis(\m-<i>N</i>-butyl-<i>N</i>-ethyldithiocarbamato-<i>S</i>:<i>S</i>')bis[(<i>N</i>-butyl-<i>N</i>-ethyldithiocarbamato)zinc(II)]
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m55
_journal_page_last               m56
_journal_paper_doi               10.1107/S1600536800020808
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn2 (C7 H14 N S2)4]'
_chemical_formula_moiety         'C28 H56 N4 S8 Zn2'
_chemical_formula_sum            'C28 H56 N4 S8 Zn2'
_chemical_formula_weight         835.99
_chemical_name_systematic
;
Bis(\m-N-butyl-N-ethyldithiocarbamato-S:S')bis[(N-butyl-N-
ethyldithiocarbamato)zinc(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   14.7301(2)
_cell_length_b                   12.0254(2)
_cell_length_c                   23.79600(10)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.71
_cell_volume                     4215.11(9)
_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 .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Siemens CCD area-detectorr'
_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  .082
_diffrn_reflns_av_sigmaI/netI    .0541
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27642
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  .746
_exptl_absorpt_correction_T_min  .534
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         .386
_refine_diff_density_min         -.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0802P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .144
_reflns_number_gt                3106
_reflns_number_total             5171
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na6028.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2200169
_cod_database_fobs_code          2200169