Raman Spectroscopy and Single-Crystal High-Temperature Investigations of Bentorite, Ca6Cr2(SO4)3(OH)12·26H2O
Juroszek, Rafał; Krüger, Biljana; Galuskina, Irina; Krüger, Hannes; Tribus, Martina; Kürsten, Christian; Minerals 10 (2019) 38–; doi:10.3390/min10010038

data_1564528
_publ_section_title
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 Raman Spectroscopy and Single-Crystal High-Temperature Investigations of
 Bentorite, Ca6Cr2(SO4)3(OH)12&#x00B7;26H2O
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_journal_issue                   1
_journal_name_full               Minerals
_journal_page_first              38
_journal_paper_doi               10.3390/min10010038
_journal_volume                  10
_journal_year                    2019
_chemical_compound_source        'Arad Stone Quarry,Hatrurim Complex, Israel'
_chemical_formula_sum
'C0.499 H60 Al0.387 Ca6 Cr1.613 O49.725 S2.75'
_chemical_formula_weight         1285
_chemical_name_mineral           bentorite
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.1927(5)
_cell_length_b                   11.1927(5)
_cell_length_c                   21.7121(10)
_cell_measurement_temperature    293
_cell_volume                     2355.60(18)
_computing_structure_refinement
;
'Jana2006: 
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.'
;
_diffrn_detector                 'Ruby CCD'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'Rigaku Oxford Diffraction Gemini R Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38295
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.6
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.8116
_exptl_crystal_description       prism
_exptl_crystal_F_000             1337
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
'  1918 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.57(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.19
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    3
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0315
_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                2714
_reflns_number_total             3998
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            BentoriteCIF.cif
_cod_data_source_block           bentorite
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     'P 3;-2c'
_cod_database_code               1564528