Synthesis-dependent properties of barlowite and Zn-substituted barlowite
Smaha, Rebecca W.; He, Wei; Sheckelton, John P.; Wen, Jiajia; Lee, Young S.; Journal of Solid State Chemistry 268 (2018) 123–129; doi:10.1016/j.jssc.2018.08.016

data_1560770
_publ_section_title
;
 Synthesis-dependent properties of barlowite and Zn-substituted barlowite
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              123
_journal_page_last               129
_journal_paper_doi               10.1016/j.jssc.2018.08.016
_journal_volume                  268
_journal_year                    2018
_chemical_formula_iupac
;
;
_chemical_formula_moiety
;
;
_chemical_formula_structural     'Cu3 Zn F Br O6 H6'
_chemical_formula_sum            'Br Cu3 F O6 Zn'
_chemical_formula_weight         450.91
_chemical_name_systematic
;
Zn-substituted barlowite
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.675920(31)
_cell_length_b                   6.675920(31)
_cell_length_c                   9.322265(14)
_cell_measurement_temperature    298
_cell_volume                     359.811(2)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_temperature      295
_diffrn_detector                 11-BM
_diffrn_measurement_device_type  11-BM
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41273
_diffrn_source                   synchrotron
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  green
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        39.9971
_pd_meas_2theta_range_min        0.5
_pd_proc_info_excluded_regions
;'One region (2theta=11.9329-12.0842) was excluded as it arises from the 
cryostat'            
;
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 11 terms:
    81.18(24), 2.9(15), 17(4), 2(18), -662(18), 1.5(7)e2, 1984(23), 
    -4.3(10)e2, -2167(20), 2.9(5)e2, 798(17), 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.163, -0.126, 0.063, -0.30(6), 4.77(18), 0.00279(5), 
;
_pd_proc_ls_prof_R_factor        0.08518
_pd_proc_ls_prof_wR_expected     0.05883
_pd_proc_ls_prof_wR_factor       0.11472
_pd_spec_mounting                ' kapton capillary'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.951
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     35
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        0.604
_reflns_d_resolution_low         5.781
_reflns_number_total             769
_cod_data_source_file            JSSC-2018-268-123.cif
_cod_data_source_block           znbarlowite
_cod_original_cell_volume        359.8109(20)
_cod_database_code               1560770