Poly[[[μ~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ~2~-2,6-dimethylpyridine-3,5-dicarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^5^)zinc] dihydrate]
Yue, Yu-Mei; Qian, Lei; Zhu, Zheng-Hao; Wang, Cheng; Gao, Ting; Acta Crystallographica Section E 67 (2011) m1471–m1472; doi:10.1107/S1600536811039481

data_2231920
_publ_section_title
;
 Poly[[[\m~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-2,6-dimethylpyridine-3,5-dicarboxylato-\k^2^<i>O</i>^3^:<i>O</i>^5^)zinc]
 dihydrate]
;
_journal_coeditor_code           HY2452
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1471
_journal_page_last               m1472
_journal_paper_doi               10.1107/S1600536811039481
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C9 H7 N O4) (C10 H14 N4)], 2H2 O'
_chemical_formula_moiety         'C19 H21 N5 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C19 H25 N5 O6 Zn'
_chemical_formula_weight         484.82
_chemical_melting_point          ?
_chemical_name_systematic
;
Poly[[[\m~2~-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazole)-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-2,6-dimethylpyridine-3,5-dicarboxylato-
\k^2^<i>O</i>^3^:<i>O</i>^5^)zinc] dihydrate]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8088(12)
_cell_length_b                   9.4003(4)
_cell_length_c                   15.5798(8)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.29
_cell_volume                     2608.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14228
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.637
_refine_ls_abs_structure_details 'Flack (1983), 2186 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3753
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2452.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2231920
_cod_database_fobs_code          2231920