Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-ylsulfanyl]acetato}zinc(II)
Wang, Suna; Yang, Yan; Li, Dacheng; Dou, Jianmin; Wang, Daqi; Acta Crystallographica Section E 66 (2010) m370–m371; doi:10.1107/S160053681000735X

data_2225679
_publ_section_title
;
 Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-ylsulfanyl]acetato}zinc(II)
;
_journal_coeditor_code           RN2067
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m370
_journal_page_last               m371
_journal_paper_doi               10.1107/S160053681000735X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C9 H8 N3 O6 S3)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C38 H32 N10 O12 S6 Zn'
_chemical_formula_sum            'C38 H32 N10 O12 S6 Zn'
_chemical_formula_weight         1078.47
_chemical_name_systematic
;
Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-
ylsulfanyl]acetato}zinc(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.5180(10)
_cell_angle_beta                 105.802(2)
_cell_angle_gamma                98.8050(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6025(7)
_cell_length_b                   8.7606(7)
_cell_length_c                   15.3187(12)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.48
_cell_volume                     1071.41(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5465
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3103
_reflns_number_total             3745
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2067.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 
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_cod_database_code               2225679
_cod_database_fobs_code          2225679