Hodgesmithite, (Cu,Zn)~6~Zn(SO~4~)~2~(OH)~10~·3H~2~O, a new copper zinc sulfate mineral with a unique, decorated, interrupted-sheet structure
Elliott, Peter; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S205252061901343X

data_2108521
_publ_section_title
;
 Hodgesmithite, (Cu,Zn)~6~Zn(SO~4~)~2~(OH)~10~&#x00B7;3H~2~O, a new copper
 zinc sulfate mineral with a unique, decorated, interrupted-sheet
 structure
;
_journal_coeditor_code           LO5053SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252061901343X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'Cu6 H16 O21 S2 Zn'
_chemical_formula_sum            'Cu6 H16 O21 S2 Zn'
_chemical_formula_weight         862.86
_chemical_name_common            hodgesmithite
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.1905(12)
_cell_length_b                   8.1905(12)
_cell_length_c                   7.0990(14)
_cell_measurement_reflns_used    7472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.5890
_cell_measurement_theta_min      5.7090
_cell_volume                     412.43(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7949
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_min         2.872
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.383
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multi-scan SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.474
_exptl_crystal_density_meas      3.48
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0816P)^2^+0.7665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                1522
_reflns_number_total             1545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5053sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        412.43(15)
_cod_database_code               2108521
_shelx_shelxl_version_number     2018/1
_exptl_absorpt_special_details   'SADABS (Bruker, 2001)'
_cod_database_fobs_code 2108521