Tuning the void volume in a series of isomorphic porous metal‒organic frameworks by varying the solvent size and length of organic ligands
He, Yuan-Chun; Guo, Jiao; Zhang, Hong-Mei; Ma, Jian-Fang; Liu, Ying-Ying; CrystEngComm 16 (2014) 5450–; doi:10.1039/c4ce00347k

data_7215894
_publ_section_title
;
 Tuning the void volume in a series of isomorphic porous metal--organic
 frameworks by varying the solvent size and length of organic ligands
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5450
_journal_paper_doi               10.1039/c4ce00347k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H52 Cd3 N14 O12'
_chemical_formula_sum            'C44 H52 Cd3 N14 O12'
_chemical_formula_weight         1306.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.953(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6280(4)
_cell_length_b                   21.3370(7)
_cell_length_c                   13.2080(4)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1759
_cell_measurement_theta_min      2.8450
_cell_volume                     2711.78(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0331P)^2^+2.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5351
_reflns_number_total             6158
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00347k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7215893--7215898.cif.'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               7215894