Heimite, PbCu2(AsO4)(OH)3 ⋅ 2H2O, a new mineral from the Grosses Chalttal deposit, Switzerland
Malcherek, Thomas; Mihailova, Boriana; Schlüter, Jochen; Roth, Philippe; Meisser, Nicolas; European Journal of Mineralogy 36 (2024) 153–164; doi:10.5194/ejm-36-153-2024

data_1571002
_publ_section_title
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 Heimite, PbCu2(AsO4)(OH)3&#x2009;&#x22C5;&#x2009;2H2O, a new mineral from
 the Grosses Chalttal deposit, Switzerland
;
_journal_issue                   1
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              153
_journal_page_last               164
_journal_paper_doi               10.5194/ejm-36-153-2024
_journal_volume                  36
_journal_year                    2024
_chemical_absolute_configuration .
_chemical_compound_source
;
'from Grosses Chalttal, Glarus, Switzerland'
;
_chemical_formula_analytical     ' 'Pb1.04 Ca0.03 Cu2.1 As1.1 H6.14 O9''
_chemical_formula_sum            'As Cu2 H7 O9 Pb'
_chemical_formula_weight         560.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.007(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9131(5)
_cell_length_b                   7.8478(6)
_cell_length_c                   16.8158(15)
_cell_measurement_reflns_used    27019
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.4
_cell_volume                     780.33(11)
_computing_cell_refinement       Eval15/Peakref
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Eval15
_computing_molecular_graphics    Crystalmaker
_computing_structure_refinement  Jana2006
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       ' '\f scans, and \w scans with \k offsets''
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         ' 'fine-focus sealed X-ray tube''
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26146
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.42
_diffrn_source_current           32
_diffrn_source_power             1.6
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    31.154
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    4.7688
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.13
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.16
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    7
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1869
_reflns_number_total             2269
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            mineral-heimite.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               1571002