New crystal-chemical data on zincoberaunite from Krasno near Horni Slavkov (Czech Republic)
Jaromir Tvrdy; Jakub Plasil; Radek Skoda; Journal of GeoSciences 65 (2020) 45–57; doi:10.3190/jgeosci.296

data_1566235
_publ_section_title
;
 New crystal-chemical data on zincoberaunite from Krasno near Horni
 Slavkov (Czech Republic)
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              45
_journal_page_last               57
_journal_paper_doi               10.3190/jgeosci.296
_journal_volume                  65
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_formula_analytical
;
(Zn0.57Fe0.24Al0.19)1.00(Fe3.84Al1.16)5.00[(PO4)3.88(AsO4)0.10
(SiO4)0.01]4.00[(OH)4.60F0.24 O0.16]5.00(OH2.00)4.00.2H2O'
;
_chemical_formula_sum
'Al1.331 As0.175 Fe3.859 H17 Na0 O27 P3.825 Zn0.81'
_chemical_formula_weight         885.1
_chemical_name_common            zincoberaunite
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.568(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3440(19)
_cell_length_b                   5.1507(3)
_cell_length_c                   19.1361(15)
_cell_measurement_reflns_used    3937
_cell_measurement_temperature    297.4(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.91
_cell_volume                     2001.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      297.4
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13326
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.48
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.9375
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.60
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    57
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0461
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                1906
_reflns_number_total             2367
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.296_pl861_1_zincoberaunite.cif
_cod_data_source_block           zincoberaunite
_cod_original_formula_sum
'Zn0.81 Fe3.859 P3.825 O27 Al1.331 As0.175 Na0 H17'
_cod_database_code               1566235
_publcif_info_exptl_table_max_cols 6