When mineralogy meets the organic chemistry: delchiaroite, Cu3I(CH3S)2, the first copper iodide-methanethiolate from the Carrara marble quarries, Apuan Alps, Tuscany, Italy
C. Biagioni J. Sejkora Y. Moelo A. Criscuolo Z. Dolnicek; European Journal of Mineralogy 38 (2026) 157–163; doi:10.5194/ejm-38-153-2026

data_1577029
_publ_author_name
'C. Biagioni J. Sejkora Y. Moelo A. Criscuolo Z. Dolnicek'
_publ_section_title
;
 When mineralogy meets the organic chemistry: delchiaroite, Cu3I(CH3S)2,
 the first copper iodide-methanethiolate from the Carrara marble quarries,
 Apuan Alps, Tuscany, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              157
_journal_page_last               163
_journal_paper_doi               10.5194/ejm-38-153-2026
_journal_volume                  38
_journal_year                    2026
_chemical_compound_source        'La Piana quarry, Carrara, Italy'
_chemical_formula_analytical     'C1.92 Cu3.07 H5.76 I1.01 S1.92'
_chemical_formula_sum            'C2 H6 Cu3 I S2'
_chemical_formula_weight         411.74
_chemical_name_mineral           delchiaroite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.924(10)
_cell_length_b                   4.099(2)
_cell_length_c                   5.572(3)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.406
_cell_volume                     386.5(4)
_computing_cell_refinement       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_collection       'Apex4 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'Apex4 (Bruker AXS Inc., 2022)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6453
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.334
_diffrn_reflns_theta_min         2.407
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    12.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.538
_exptl_crystal_description       acicular
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         6.647
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.975
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+2.5999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2557
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                360
_reflns_number_total             456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            delchiaroite.cif
_cod_data_source_block           delchiaroite
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               1577029
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              31489
_shelx_hkl_checksum              69363