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_4502451
_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            'C200 H196 N32 O34 S0 Zn8'
_chemical_formula_weight         4114.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            2
_cell_length_a                   18.7077(11)
_cell_length_b                   24.8114(15)
_cell_length_c                   21.5264(13)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.51
_cell_volume                     9991.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58006
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                5471
_reflns_number_total             11755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901227h_si_003.cif
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4502451