Tris(2,2'-bipyridyl-<i>N</i>,<i>N</i>')zinc(II) Thiosulfate Heptahydrate
Baggio, Sergio; Pardo, Maria I.; Baggio, Ricardo; Garland, Maria Teresa; Acta Crystallographica Section C 53 (1997) 1570–1572; doi:10.1107/S0108270197008615

data_2006682
_publ_section_title
;
 Tris(2,2'-bipyridyl-<i>N</i>,<i>N</i>')zinc(II) Thiosulfate
 Heptahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1570
_journal_page_last               1572
_journal_paper_doi               10.1107/S0108270197008615
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C10 H8 N2)3] S2 O3, 7H2 O1'
_chemical_formula_moiety         'Zn 2+; (C10H8N2)3; (S2O3) 2-; (H2O)7'
_chemical_formula_sum            'C30 H38 N6 O10 S2 Zn'
_chemical_formula_weight         772.16
_chemical_name_common
'Tris(2,2'-Bipyridyl)-zinc(ii) thiosulfate, heptahydrate'
_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
_cell_angle_alpha                90
_cell_angle_beta                 116.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.940(7)
_cell_length_b                   13.611(5)
_cell_length_c                   25.178(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     7066(4)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
;
CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983),
CSD (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_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  0.088
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7932
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type
'\y scan (XEMP in SHELXTL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.328
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_hydrogen_treatment    'H atoms: C---H riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6041
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_obs          .069
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 115.5136P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.204
_refine_ls_wR_factor_obs         .144
_reflns_number_observed          5158
_reflns_number_total             6211
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1190.cif
_cod_data_source_block           Zn_Bipy3_Thio
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-25

 Updating atom disorder markup after consulting the original publication.
 Atoms 'O6WA' and 'O6WB' were marked as belonging to disorder assembly 'A',
 groups '1' and '2' respectively. Atoms 'O7WA', 'O7WB' and 'O7WC' were marked
 as belonging to disorder assembly 'B', groups '1', '2' and '3' respectively.

 Antanas Vaitkus,
 2017-11-25

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:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
115.5136P] 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^) + 115.5136P] where P =
(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H38 N6 O10 S2 Zn1'
_cod_database_code               2006682