A maleate-bridged dinuclear bipyridine-containing zinc(II) complex
Zhang, Cungen; Yu, Kaibei; Wu, Dan; Zhao, Chengxue; Acta Crystallographica Section C 55 (1999) 1470–1472; doi:10.1107/S0108270199006848

data_2008887
_publ_section_title
;
 A maleate-bridged dinuclear bipyridine-containing zinc(II) complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1470
_journal_page_last               1472
_journal_paper_doi               10.1107/S0108270199006848
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn2(C4H2O4)2(C10H8N2)2(H2O)2] , 2H2O'
_chemical_formula_moiety         'C28 H28 N4 O12 Zn2'
_chemical_formula_sum            'C28 H28 N4 O12 Zn2'
_chemical_formula_weight         743.28
_chemical_name_systematic
; Bis--(2,2'--bipyridine)--bis--\m-maleato--diaqua--dizinc
 Dihydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.485(2)
_cell_length_b                   10.804(2)
_cell_length_c                   19.567(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      16.57
_cell_measurement_theta_min      3.18
_cell_volume                     2980.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      17(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3704
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'psi-scans (North et al., 1968) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      1.66
_exptl_crystal_density_method
'flotation test in 1,2-dibromoethane and cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.972
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0000P] where P =
(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0613
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                2636
_reflns_number_total             3269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1534.cif
_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.

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 '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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H28 N4 O12 Zn2 '
_cod_database_code               2008887