#------------------------------------------------------------------------------
#$Date: 2024-11-04 07:55:10 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133929
loop_
_publ_author_name
'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'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu 18 0.18875(13) 0.81125(13) 0.78724(17) 1 1.00(12)
C5 C 18 0.48790(16) 0.9758(3) 0.9729(3) 1 1.0(3)
C3 C 18 0.4430(4) 0.8859(7) 0.8721(6) 1 1.0(3)
H3 H 18 0.4276(15) 0.855(3) 0.838(3) 1 1.2(4)
C2 C 36 0.3871(5) 0.9021(5) 0.9000(5) 1 1.0(3)
C4 C 36 0.4096(4) 0.9470(3) 0.9504(3) 1 1.0(3)
H4 H 36 0.371(4) 0.9581(11) 0.9695(19) 1 1.2(4)
C1 C 36 0.3032(12) 0.8712(6) 0.8759(6) 1 1.0(3)
O1 O 36 0.2547(16) 0.8871(9) 0.9023(9) 1 2.5(3)
O2 O 36 0.2854(18) 0.8310(8) 0.8305(7) 1 2.5(3)
N1 N 36 0.254(16) 0.746(16) 0.580(2) 0.52(3) 10(3)
N2 N 36 0.132(18) 0.758(18) 0.617(13) 0.19(3) 5.6(15)
N3 N 18 0.220(8) 0.780(8) 0.678(13) 0.80(3) 5.9(12)
