From hybrid fluoroaluminates to porous fluorinated materials type MOF : crystallochemistry and spectroscopic studies
Amandine Cadiau; Ph.D. Thesis, Le Mans  (2010) 1–; doi:

data_1548062
_publ_section_title
;
 From hybrid fluoroaluminates to porous fluorinated materials type MOF :
 crystallochemistry and spectroscopic studies
;
_journal_name_full               'Ph.D. Thesis, Le Mans'
_journal_page_first              1
_journal_year                    2010
_chemical_formula_moiety         'Al F4, C2 H4 N3, H2 O'
_chemical_formula_sum            'C2 H6 Al F4 N3 O'
_chemical_formula_weight         191.08
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   17.5383(7)
_cell_length_b                   17.5383(7)
_cell_length_c                   3.63462(14)
_cell_measurement_temperature    296
_cell_volume                     968.20(7)
_computing_cell_refinement       'McMaille (Le Bail, 2004)'
_computing_data_collection       'DIFFRAC-AT (Siemens & Socabim, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg,1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    'ESPOIR (Le Bail, 2001)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'PanAlytical MPD'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    3.234
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             576.0
_pd_char_colour                  white
_pd_char_particle_morphology     'Fine powder'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        60.00000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        3294
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        2.5060
_pd_proc_ls_prof_wR_expected     1.2161
_pd_proc_ls_prof_wR_factor       3.5829
_refine_ls_goodness_of_fit_all   2.95
_refine_ls_number_parameters     70
_refine_ls_number_reflns         127
_refine_ls_number_restraints     34
_refine_ls_R_I_factor            2.5184
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.0
_cod_data_source_file            hydrated.cif
_cod_data_source_block           hydrated
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        968.20(10)
_cod_database_code               1548062
_pd_proc_ls_prof_cr_factor       7.1939
_pd_proc_ls_prof_cwr_factor      7.1098
_pd_proc_ls_prof_cwr_expected    2.4132
_pd_proc_ls_prof_chi2            8.6806