<i>catena</i>-Poly[[bis(1-methylimidazole-κ<i>N</i>^3^)zinc(II)]-μ-isophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Zhao, Juan; Acta Crystallographica Section E 64 (2008) m1335–; doi:10.1107/S160053680803078X

data_2219557
_publ_section_title
<i>catena</i>-Poly[[bis(1-methylimidazole-\k<i>N</i>^3^)zinc(II)]-\m-isophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
_journal_coeditor_code           CV2451
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1335
_journal_paper_doi               10.1107/S160053680803078X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C4 H6 N2)2]'
_chemical_formula_moiety         'C16 H16 N4 O4 Zn'
_chemical_formula_sum            'C16 H16 N4 O4 Zn'
_chemical_formula_weight         393.72
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(1-methylimidazole-\kN^3^)zinc(II)]-\m-isophthalato-
\k^2^<i>O</i>^1^:<i>O</i>^3^]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6820(19)
_cell_length_b                   13.224(3)
_cell_length_c                   26.983(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3454.8(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3091
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                2041
_reflns_number_total             2967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2451.cif
_cod_data_source_block           I
_cod_database_code               2219557
_cod_database_fobs_code          2219557