<i>catena</i>-Poly[[bis(1-ethylimidazole-κ<i>N</i>^3^)zinc(II)]-μ-phthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^]
Rong-Xun Li; Shao-Xiang Li; Qi-Ye Wu; Guang-Ye Liu; Fa-Qian Liu; Acta Crystallographica Section E 63 (2007) m2875–m2875; doi:10.1107/S1600536807053159

data_2216521
_publ_section_title
<i>catena</i>-Poly[[bis(1-ethylimidazole-\k<i>N</i>^3^)zinc(II)]-\m-phthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^]
_journal_coeditor_code           HG2326
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2875
_journal_page_last               m2875
_journal_paper_doi               10.1107/S1600536807053159
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C5 H8 N2)2]'
_chemical_formula_moiety         'C18 H18 N4 O4 Zn'
_chemical_formula_sum            'C18 H18 N4 O4 Zn'
_chemical_formula_weight         419.75
_chemical_name_systematic
catena-Poly[[bis(1-ethylimidazole-\kN^3^)zinc(II)]-\m-phthalato-\k^2^O^1^:O^2^]
_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                   10.209(2)
_cell_length_b                   13.870(3)
_cell_length_c                   13.583(3)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.53
_cell_volume                     1923.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001 and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2616
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.912
_refine_ls_abs_structure_details 'Flack (1983), 145 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+2.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                1404
_reflns_number_total             2125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2326.cif
_cod_data_source_block           I
_cod_database_code               2216521
_cod_database_fobs_code          2216521