<i>catena</i>-Poly[[[bis(4-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')zinc(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] tetrahydrate]
Li, Xiao-Yan; Han, Yin-Feng; Li, Ji-Kun; Acta Crystallographica Section E 65 (2009) m354–; doi:10.1107/S1600536809005571

data_2221051
_publ_section_title
;<i>catena</i>-Poly[[[bis(4-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')zinc(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 tetrahydrate]
;
_journal_coeditor_code           EZ2143
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m354
_journal_paper_doi               10.1107/S1600536809005571
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C7 H7 O2)2 (C10 H8 N2)], 4H2 O'
_chemical_formula_moiety         'C26 H22 N2 O4 Zn, 4(H2 O)'
_chemical_formula_sum            'C26 H30 N2 O8 Zn'
_chemical_formula_weight         563.89
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(4-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')zinc(II)]-\
\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] 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                 98.063(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.024(5)
_cell_length_b                   18.803(8)
_cell_length_c                   12.283(5)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.734
_cell_volume                     2750(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9512
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0704P)^2^+5.1543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2306
_reflns_number_total             2439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2143.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_database_code               2221051
_cod_database_fobs_code          2221051