Four metal‒organic frameworks based on a semirigid tripodal ligand and different secondary building units: structures and electrochemical performance
Lin, Xiao-Ming; Niu, Ji-Liang; Chen, Dan-Ni; Lu, Yan-Na; Zhang, Gang; Cai, Yue-Peng; CrystEngComm 18 (2016) 6841–; doi:10.1039/C6CE01068G

data_7226037
_publ_section_title
;
 Four metal--organic frameworks based on a semirigid tripodal ligand and
 different secondary building units: structures and electrochemical
 performance
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6841
_journal_paper_doi               10.1039/C6CE01068G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C63 H89 Cd3 N3 O44'
_chemical_formula_weight         1929.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.298(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7644(3)
_cell_length_b                   17.8611(2)
_cell_length_c                   16.4068(2)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.7740
_cell_volume                     4512.12(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_min         3.790
_exptl_absorpt_coefficient_mu    6.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+3.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7667
_reflns_number_total             8899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01068g2.cif
_cod_data_source_block           Cd
_cod_depositor_comments
'Adding full bibliography for 7226036--7226039.cif.'
_cod_database_code               7226037
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.568
_shelxl_version_number           2014-3
_shelx_res_checksum              41405