μ-(4,4'-Bipyridine)-<i>N</i>:<i>N</i>'-bis[bis-(pyrrolidinedithiocarboxylato-<i>S</i>,<i>S</i>')zinc(II)]
Chen, Xiao-Feng; Liu, Shu-Hua; Zhu, Xu-Hui; Vittal, Jagadese J.; Tan, Goek-Kheng; You, Xiao-Zeng; Acta Crystallographica Section C 56 (2000) 42–43; doi:10.1107/S0108270199012706

data_2010504
_publ_section_title
\m-(4,4'-Bipyridine)-<i>N</i>:<i>N</i>'-bis[bis-(pyrrolidinedithiocarboxylato-<i>S</i>,<i>S</i>')zinc(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              42
_journal_page_last               43
_journal_paper_doi               10.1107/S0108270199012706
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn2 (C5 H8 N S2)4 (C10 H8 N2)]'
_chemical_formula_sum            'C30 H40 N6 S8 Zn2'
_chemical_formula_weight         871.90
_chemical_name_systematic
;
\m-(4,4'-Bipyridine)-N:N'-bis[bis(pyrrolidinedithiocarboxylato-S,S')zinc(II)]
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7643(2)
_cell_length_b                   19.9965(3)
_cell_length_c                   32.9889(3)
_cell_measurement_reflns_used    6152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.10
_cell_volume                     7760.47(19)
_computing_cell_refinement       'SAINT (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Siemens, 1996b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD '
_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  .024
_diffrn_reflns_av_sigmaI/netI    .0196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            11821
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  .737
_exptl_absorpt_correction_T_min  .644
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut hexagonal block'
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .62
_refine_diff_density_min         -.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+18.0531P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .121
_refine_ls_wR_factor_obs         .112
_reflns_number_observed          2009
_reflns_number_total             2497
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1483.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0532P)^2^+18.0531P] 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^)+(0.0532P)^2^+18.0531P] 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        7760.5(2)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2010504