Proton conduction studies on four porous and nonporous coordination polymers with different acidity and water uptake
Liu, Hou-Ting; Li, Rong-Yun; Lu, Jing; Liu, Zhiliang; Wang, Suna; Tian, Haiquan; CrystEngComm  (2020) –; doi:10.1039/D0CE01197E

data_7241220
_publ_section_title
;
 Proton conduction studies on four porous and nonporous coordination
 polymers with different acidity and water uptake
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01197E
_journal_year                    2020
_chemical_formula_sum            'C10.5 H14 Cd N0 O8'
_chemical_formula_weight         380.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.008(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7192(3)
_cell_length_b                   18.9505(7)
_cell_length_c                   19.3675(12)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2900
_cell_measurement_theta_min      4.6180
_cell_volume                     2805.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4877
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.241
_diffrn_reflns_theta_max         67.241
_diffrn_reflns_theta_min         4.611
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+9.8531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2052
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01197e2.cif
_cod_data_source_block           exp_9159
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10.50 H14 Cd N0 O8'
_cod_database_code               7241220
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.333
_shelx_res_checksum              11902