Crystal structure of tetraaqua(2,2'-bipyridyl-N,N')zinc(II) - di-m-aqua-bis[aqua(2,2'-bipyridyl-N,N')-(5-sulfoisophthalato)zinc(II)] tetrahydrate, Zn(H2O)4(C10H8N2) · Zn2(H2O)4(C10H8N2)2(C8H3SO7)2 · 4H2O
Ning Zhao; Zhaoxun Lian; Jiamin Zhang; Yongqing Gu; Xiaobo Li; Ping Liu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 255–; doi:

data_8102434
_publ_section_title
;
 Crystal structure of tetraaqua(2,2'-bipyridyl-N,N')zinc(II) -
 di-m-aqua-bis[aqua(2,2'-bipyridyl-N,N')-(5-sulfoisophthalato)zinc(II)]
 tetrahydrate, Zn(H2O)4(C10H8N2) &#x00B7; Zn2(H2O)4(C10H8N2)2(C8H3SO7)2
 &#x00B7; 4H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C46 H54 N6 O26 S2 Zn3'
_chemical_formula_weight         1367.18
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridine)zinc(ii)-di-\m-aqua)-bis[aqua(2,2'- bipyridine)
(5-sulfoisophathato-)zinc(ii)] tetrahydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.418(3)
_cell_length_b                   9.0240(12)
_cell_length_c                   31.696(4)
_cell_measurement_reflns_used    14634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     5516.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0665P)^2^+0.8136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4553
_reflns_number_total             5429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2572.cff
_cod_data_source_block           I
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5516.2(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102434