<i>catena</i>-Poly[[tetraaqua(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')zinc(II)] fumarate tetrahydrate]
Tian, Yong; Wu, Ya-Pan; Li, Dong-Sheng; Wang, Hui; Wang, Ji-Wu; Acta Crystallographica Section E 64 (2008) m662–m663; doi:10.1107/S1600536808009227

data_2218158
_publ_section_title
;<i>catena</i>-Poly[[tetraaqua(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')zinc(II)]
 fumarate tetrahydrate]
;
_journal_coeditor_code           HY2122
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m662
_journal_page_last               m663
_journal_paper_doi               10.1107/S1600536808009227
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C10 H8 N2) (H2 O)4] (C4 H2 O4), 4H2 O'
_chemical_formula_moiety         'C10 H16 N2 O4 Zn 2+, C4 H2 O4 2-, 4(H2 O)'
_chemical_formula_sum            'C14 H26 N2 O12 Zn'
_chemical_formula_weight         479.74
_chemical_name_systematic
;<i>catena</i>-Poly[[tetraaqua(\m-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>')zinc(II)] fumarate 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.652(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.094(5)
_cell_length_b                   11.394(3)
_cell_length_c                   13.082(6)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.32
_cell_volume                     2044.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7538
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.862
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.2551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                1724
_reflns_number_total             1907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2122.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_cell_volume        2044.3(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218158
_cod_database_fobs_code          2218158