Hydrothermal synthesis, ab-initio structure determination and NMR study of the first mixed Cu‒Al fluorinated MOF
Cadiau, Amandine; Auguste, Sandy; Taulelle, Francis; Martineau, Charlotte; Adil, Karim; CrystEngComm 15 (2013) 3430–; doi:10.1039/c3ce40099a

data_7210753
_publ_section_title
;
 Hydrothermal synthesis, ab-initio structure determination and NMR study
 of the first mixed Cu--Al fluorinated MOF
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3430
_journal_paper_doi               10.1039/c3ce40099a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         ' C4 H8 Al Cu F5 N8 O '
_chemical_formula_sum            'C4 H8 Al Cu F5 N8 O'
_chemical_formula_weight         369.71
_chemical_name_systematic        ' ?'
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.3306(3)
_cell_length_b                   8.9356(3)
_cell_length_c                   8.2884(2)
_cell_measurement_temperature    298
_cell_volume                     1209.47(5)
_computing_cell_refinement       'McMaille (Le Bail, 2004)'
_computing_molecular_graphics    'DIAMOND, '
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 ' X'celerator PANanalytical'
_diffrn_detector_type            ' CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'classical X-ray tube'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        79.00000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        4413
_pd_meas_scan_method             'step scan '
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        78.8884
_pd_proc_2theta_range_min        3.8884
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.8158
_pd_proc_ls_prof_wR_expected     1.4921
_pd_proc_ls_prof_wR_factor       3.9087
_pd_proc_wavelength              1.540510
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     31
_refine_ls_number_reflns         521
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7535
_cod_data_source_file            c3ce40099a.txt
_cod_data_source_block           CuAlF5H20_AmTAZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        ' C4 H8 Al Cu F5 N8 O '
_cod_database_code               7210753
_pd_proc_ls_prof_cr_factor       11.1727
_pd_proc_ls_prof_cwr_factor      10.1375
_pd_proc_ls_prof_cwr_expected    3.8698
_pd_proc_ls_prof_chi2            6.8626
_pd_proc_ls_prof_echi2           7.0567