Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Claringbullite and Barlowite
Henderson, Alyssa May; Dong, Lianyang; Biswas, Sananda; Revell, Hannah; Xin, Yan; Valenti, Roser; Schlueter, John A.; Siegrist, Theo; Chemical Communications  (2019) –; doi:10.1039/C9CC04930D

data_7124079
_publ_section_title
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 Order-Disorder Transition in the S = &#x00BD; Kagome Antiferromagnets
 Claringbullite and Barlowite
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04930D
_journal_year                    2019
_chemical_formula_sum            'Cl Cu4 F H6 O6'
_chemical_formula_weight         410.68
_chemical_name_systematic        claringbullite
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2017-05-16T17:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
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2018-12-05 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.672572(19)
_cell_length_b                   6.672572
_cell_length_c                   9.180140(33)
_cell_measurement_temperature    293
_cell_volume                     353.9700(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'APS beam line 11-BM'
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.414545
_exptl_absorpt_correction_T_max  0.81431
_exptl_absorpt_correction_T_min  0.81333
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.29464    
Correction is refined.
;
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method hydrothermal
_pd_block_id                     2017-05-16T17:04|CB724|T._Siegrist|11-BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light blue'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        49575
_pd_phase_name                   Cu4(OH)6FCl
_pd_proc_info_datetime           2017-05-16T17:04:42
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  9 terms.
 Cosine Fourier series
      1:   -2413.90     2:   -955.109     3:    5992.73     4:    1611.91    
      5:   -9349.13     6:    6013.78     7:    643.990     8:   -2109.51    
      9:    670.624    
;
_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.
 #1(GU)   =    0.000 #2(GV)   =   -0.119 #3(GW)   =    0.094
 #4(GP)   =    0.000 #5(LX)   =    0.061 #6(LY)   =    0.000
 #7(S/L)  =   0.0010 #8(H/L)  =   0.0011
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.268 #15(L22) =    0.124 #16(L33) =    0.116
 #17(L12) =    0.195 #18(L13) =    0.013 #19(L23) =    0.018
 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        0.0994
_pd_proc_ls_prof_wR_expected     0.0765
_pd_proc_ls_prof_wR_factor       0.1258
_pd_proc_number_of_points        49575
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_hydrogen_treatment    'X?s, Uiso'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09438
_refine_ls_shift/su_max          0.56
_refine_ls_shift/su_mean         0.08
_reflns_d_resolution_high        0.491
_reflns_d_resolution_low         5.779
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_total             637
_cod_data_source_file            c9cc04930d2.cif
_cod_data_source_block           CB724_publ
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (50
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (31
time).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        353.9700(30)
_cod_original_formula_sum        'Cl Cu4.00 F H6 O6'
_cod_database_code               7124079
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000