Construction of Metal−Organic Frameworks with 1D Chain, 2D Grid, and 3D Porous Framework Based on a Flexible Imidazole Ligand and Rigid Benzenedicarboxylates
He, Haiyan; Collins, David; Dai, Fangna; Zhao, Xiaoliang; Zhang, Guoqing; Ma, Huiqing; Sun, Daofeng; Crystal Growth & Design 10 (2010) 895–; doi:10.1021/cg901227h

data_4502450
_publ_section_title
;
 Construction of Metal&#x2212;Organic Frameworks with 1D Chain, 2D Grid,
 and 3D Porous Framework Based on a Flexible Imidazole Ligand and Rigid
 Benzenedicarboxylates
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              895
_journal_paper_doi               10.1021/cg901227h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C25 H24 N4 O4 Zn'
_chemical_formula_weight         509.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.398(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.179(5)
_cell_length_b                   10.667(2)
_cell_length_c                   17.719(3)
_cell_measurement_reflns_used    417
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      14.64
_cell_measurement_theta_min      2.49
_cell_volume                     4574.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1726
_diffrn_reflns_av_sigmaI/netI    0.2672
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.2299
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                1842
_reflns_number_total             5132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901227h_si_002.cif
_cod_data_source_block           test
_cod_original_cell_volume        4574.8(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502450