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_7241221
_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            'C41 H34 Br4 N4 Ni2 O13'
_chemical_formula_weight         1227.78
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                65.276(7)
_cell_angle_beta                 83.245(6)
_cell_angle_gamma                73.817(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7846(6)
_cell_length_b                   15.8653(10)
_cell_length_c                   16.2608(14)
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7410
_cell_measurement_theta_min      3.1590
_cell_volume                     2202.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14227
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.250
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    5.910
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.351
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4531
_reflns_number_total             7878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01197e2.cif
_cod_data_source_block           exp_11435
_cod_database_code               7241221
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              41322