Design and construction of six metal‒organic frameworks with 2-p-methoxyphenyl-1H-imidazole-4,5-dicarboxylate
Cao, Xinjiang; Zhang, Jun; Wang, Chengjie; Zhu, Yanyan; Li, Gang; CrystEngComm 14 (2012) 4357–; doi:10.1039/c2ce25081k

data_7208062
_publ_section_title
;
 Design and construction of six metal--organic frameworks with
 2-p-methoxyphenyl-1H-imidazole-4,5-dicarboxylate
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4357
_journal_paper_doi               10.1039/c2ce25081k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C12 H10 Cu N2 O6'
_chemical_formula_weight         341.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 93.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.667(2)
_cell_length_b                   8.3608(16)
_cell_length_c                   12.363(2)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.486
_cell_measurement_theta_min      3.483
_cell_volume                     1204.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4406
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.7090
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                1974
_reflns_number_total             2067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25081k.txt
_cod_data_source_block           a
_cod_original_cell_volume        1204.1(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7208062