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_7214611
_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            'C29 H31 Mn1.5 N2 O13'
_chemical_formula_weight         697.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.438
_cell_length_b                   11.119
_cell_length_c                   18.114
_cell_measurement_temperature    296(2)
_cell_volume                     3166.338
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.675
_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    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2050P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                4641
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5635_0m
_cod_original_cell_volume        3166.3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C29 H31 Mn1.50 N2 O13'
_cod_database_code               7214611