The influence of ligand configuration, solvent size and solvent polarity on the porous shape and void volume in a series of isomeric or isomorphic porous MOFs
Huang, Wen-Huan; Luan, Xin-Jun; Zhou, Xiang; Chen, Jun; Wang, Yao-Yu; Shi, Qi-Zhen; CrystEngComm 15 (2013) 10389–; doi:10.1039/c3ce41801d

data_7214613
_publ_section_title
;
 The influence of ligand configuration, solvent size and solvent polarity
 on the porous shape and void volume in a series of isomeric or isomorphic
 porous MOFs
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10389
_journal_paper_doi               10.1039/c3ce41801d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C50 H44 Mn3 N2 O20'
_chemical_formula_weight         1157.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 106.34
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.579
_cell_length_b                   21.701
_cell_length_c                   9.515
_cell_measurement_temperature    296(2)
_cell_volume                     5464.638
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15482
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+4.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2986
_reflns_number_gt                2910
_reflns_number_total             5878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5950_0m
_cod_original_cell_volume        5464.6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214613