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_4349934
_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            'C47 H71 Cd N7 O23'
_chemical_formula_weight         1214.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.66(2)
_cell_angle_beta                 96.42(3)
_cell_angle_gamma                95.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.029(6)
_cell_length_b                   13.435(7)
_cell_length_c                   22.070(13)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.459
_cell_measurement_theta_min      0.963
_cell_volume                     2834(3)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34397
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         0.963
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.0951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8039
_reflns_number_total             11258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01055b2.cif
_cod_data_source_block           MOF-1
_cod_database_code               4349934
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              9809
_shelx_hkl_checksum              19223