MOFs containing a linear bis-pyridyl-tris-amide and angular carboxylates: exploration of proton conductivity, water vapor and dye sorptions
Konavarapu, Satyanarayana K.; Goswami, Anindita; Kumar, Anaparthi Ganesh; Banerjee, Susanta; Biradha, Kumar; Inorganic Chemistry Frontiers 6 (2019) 184–; doi:10.1039/C8QI01055B

data_4349935
_publ_section_title
;
 MOFs containing a linear bis-pyridyl-tris-amide and angular carboxylates:
 exploration of proton conductivity, water vapor and dye sorptions
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              184
_journal_paper_doi               10.1039/C8QI01055B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C49 H60 Cd N7 O18'
_chemical_formula_weight         1147.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-18 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.42(2)
_cell_length_b                   9.548(8)
_cell_length_c                   28.679(18)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.498
_cell_measurement_theta_min      1.882
_cell_volume                     6224(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemispehere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72796
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    0.418
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       needle
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.574
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.574
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+165.7536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9941
_reflns_number_total             11517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01055b2.cif
_cod_data_source_block           MOF-3
_cod_original_cell_volume        6223(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              27982
_shelx_hkl_checksum              93025
_platon_squeeze_void_probe_radius 1.20