A new metal-organic framework constructed from cationic nodes and cationic linkers for highly efficient anion exchange
Zhou, Mi; Ju, Zhanfeng; Yuan, Daqiang; Chemical Communications  (2018) –; doi:10.1039/C8CC01225C

data_7121337
_publ_section_title
;
 A new metal-organic framework constructed from cationic nodes and
 cationic linkers for highly efficient anion exchange
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC01225C
_journal_year                    2018
_chemical_formula_moiety
'C15 H14 Cu In0.50 N2 O3.67, N O3 [+ solvent]'
_chemical_formula_sum            'C15 H14 Cu In0.5 N3 O6.67'
_chemical_formula_weight         463.91
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.8599(3)
_cell_length_b                   21.8599(3)
_cell_length_c                   30.9566(2)
_cell_measurement_reflns_used    18492
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      72.8750
_cell_measurement_theta_min      3.6550
_cell_volume                     12810.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50173
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.485
_diffrn_reflns_theta_min         4.045
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             2782
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0758
_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^)+(0.1337P)^2^+42.0815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             4674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01225c2.cif
_cod_data_source_block           FJI-Y6
_cod_original_cell_volume        12810.9(4)
_cod_original_formula_sum        'C15 H14 Cu In0.50 N3 O6.67'
_cod_database_code               7121337
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              44863
_shelx_fab_checksum              60657