<i>catena</i>-Poly[[(2-methylimidazole)copper(II)]-μ-pyridine-2,6-dicarboxylato]
Xiang, Jing; Mei, Ping; Li, Qing; Acta Crystallographica Section E 62 (2006) m2380–m2382; doi:10.1107/S1600536806034222

data_2210212
_publ_section_title
<i>catena</i>-Poly[[(2-methylimidazole)copper(II)]-\m-pyridine-2,6-dicarboxylato]
_journal_coeditor_code           EZ2022
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2380
_journal_page_last               m2382
_journal_paper_doi               10.1107/S1600536806034222
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H3 O4) (C4 H6 N2)]'
_chemical_formula_moiety         'C11 H9 Cu N3 O4'
_chemical_formula_sum            'C11 H9 Cu N3 O4'
_chemical_formula_weight         310.75
_chemical_name_systematic
;
catena-Poly[[(2-methylimidazole)copper(II)]-\m-pyridine-2,6-dicarboxylato]
;
_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                   15.490(3)
_cell_length_b                   11.021(2)
_cell_length_c                   6.8124(14)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     1163.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6787
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             628.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.8885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.133
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                2308
_reflns_number_total             2516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2022.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.9(4)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_database_code               2210212
_cod_database_fobs_code          2210212