Synthesis, crystal structure and properties of a novel framework aluminium diphosphonate
Attfield, Martin P.; Mendieta-Tan, Carlos; Telchadder, Ryan N.; Roberts, Mark A.; RSC Advances 2 (2012) 10291–; doi:10.1039/c2ra21930a

data_7238758
_publ_section_title
;
 Synthesis, crystal structure and properties of a novel framework
 aluminium diphosphonate
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              10291
_journal_paper_doi               10.1039/c2ra21930a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C3 Al F O5 P'
_chemical_formula_weight         192.98
_chemical_name_common            'al benezenediphos'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2012-06-15T13:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-06-15T13:32 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.6514(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   4.95296(11)
_cell_length_b                   13.05589(30)
_cell_length_c                   19.7444(5)
_cell_measurement_temperature    298
_cell_volume                     1274.19(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Station 9.1, Daresbury Light Source'
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_diffrn    2.012
_pd_block_id
2012-06-15T13:32|C16A191|Martin_Attfield|high_resolution_X-ray_powder_d
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_phase_name                   'al benezenediphos'
_pd_proc_info_datetime           2012-06-15T13:32:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 25 terms.
Linear interpolation
1: 8.03526 2: 85.4342 3: -88.7884 4: -611.297
5: 130.089 6: -848.382 7: 411.441 8: -79.7098
9: -320.007 10: -325.474 11: 167.386 12: 150.804
13: -178.650 14: -85.3288 15: 97.2485 16: -265.868
17: 109.564 18: -79.3672 19: 33.5550 20: 30.5699
21: -9.12244 22: 12.2892 23: 22.2122 24: -65.9458
25: 86.6509
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0001 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0711
_pd_proc_ls_prof_wR_expected     0.0378
_pd_proc_ls_prof_wR_factor       0.1019
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_restraints     32
_refine_ls_R_Fsqd_factor         0.20592
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            c2ra21930a.txt
_cod_data_source_block           C16A191_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (62 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (50 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1274.19(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C3.00 Al F O5 P'
_cod_database_code               7238758
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000