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_7124080
_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            'Br Cu4 F H6 O6'
_chemical_formula_weight         455.13
_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             2017-03-09T12:20
_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.
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_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.675463(15)
_cell_length_b                   6.675463
_cell_length_c                   9.298900(23)
_cell_measurement_temperature    293
_cell_volume                     358.8600(12)
_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  0.84652
_exptl_absorpt_correction_T_min  0.84578
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.23867    
Correction is refined.
;
_exptl_crystal_recrystallization_method hydrothermal
_pd_block_id
2017-03-09T12:20|BARLOWITE_722|T._Siegrist|APS_11-BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light blue'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        49575
_pd_phase_name                   Barlowite
_pd_proc_info_datetime           2017-03-09T12:20:03
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  9 terms.
 Cosine Fourier series
      1:    2163.92     2:   -12456.9     3:    21699.0     4:   -13956.7    
      5:   -665.121     6:    6041.21     7:   -3495.33     8:    894.250    
      9:   -156.761    
;
_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)   =    0.736 #3(GW)   =  -10.172
 #4(GP)   =   10.238 #5(LX)   =    0.098 #6(LY)   =    7.428
 #7(S/L)  =   0.0011 #8(H/L)  =   0.0011
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=    -0.10 #12(ptec)=    -0.09 #13(sfec)=     0.00
 #14(L11) =   -0.026 #15(L22) =   -0.015 #16(L33) =   -0.003
 #17(L12) =   -0.045 #18(L13) =    0.016 #19(L23) =    0.038
 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        0.0722
_pd_proc_ls_prof_wR_expected     0.0551
_pd_proc_ls_prof_wR_factor       0.0990
_pd_proc_number_of_points        49575
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.80
_refine_ls_hydrogen_treatment    'X?s, Uiso'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10554
_refine_ls_shift/su_max          1.77
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        0.491
_reflns_d_resolution_low         5.781
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_total             647
_cod_data_source_file            c9cc04930d2.cif
_cod_data_source_block           BARLOWITE_722_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 (38
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 (47
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_original_cell_volume        358.8600(20)
_cod_original_formula_sum        'Br Cu4.00 F H6 O6'
_cod_database_code               7124080
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000