High ammonia adsorption in copper-carboxylate materials: host-guest interactions and crystalline-amorphous-crystalline phase transitions.
Lu, Wanpeng; Chen, Yinlin; Wang, Zi; Guo, Lixia; Chen, Jin; Ma, Yujie; Li, Weiyao; Li, Jiangnan; He, Meng; Fan, Mengtian; Sheveleva, Alena M.; Tuna, Floriana; McInnes, Eric J. L.; Frogley, Mark D.; Chater, Philip A.; Dejoie, Catherine; Schröder, Martin; Yang, Sihai; Chemical communications (Cambridge, England) 60 (2024) 12385–12388; doi:10.1039/d4cc02604g

data_7133929
_publ_section_title
;
 High ammonia adsorption in copper-carboxylate materials: host-guest
 interactions and crystalline-amorphous-crystalline phase transitions.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12385
_journal_page_last               12388
_journal_paper_doi               10.1039/d4cc02604g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C8 H3 Cu N2.2 O4'
_chemical_formula_weight         257.4700
_chemical_name_mineral           MFM-100
_chemical_name_systematic        MFM-100_NH3
_space_group_crystal_system      hexagonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2022-05-28 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.8651(4)
_cell_length_b                   18.8651(4)
_cell_length_c                   23.6734(7)
_cell_measurement_temperature    298
_cell_volume                     7296.4(3)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_detector                 MAC
_diffrn_measurement_device_type  DLS-I11
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35427
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    1.055
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        35
_pd_meas_2theta_range_min        0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        25
_pd_proc_2theta_range_min        1
_pd_proc_ls_background_function  'Chebyshev polynomial '
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        5.28253
_pd_proc_ls_prof_wR_expected     2.88599
_pd_proc_ls_prof_wR_factor       7.93360
_pd_proc_number_of_points        12000
_pd_proc_wavelength              0.35427
_pd_spec_mounting                ' packed powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.74901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     87
_refine_ls_R_factor_all          6.57667
_refine_ls_shift/su_max          0.0333
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d4cc02604g2.cif
_cod_data_source_block           TOPAS_output
_cod_original_cell_volume        7296.4(4)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7133929