The mineral marrucciite: monoclinic Hg~3~Pb~16~Sb~18~S~46~
Laufek, František; Sejkora, Jiří; Fejfarová, Karla; Dušek, Michal; Ozdín, Daniel; Acta Crystallographica, Section E 63 (2007) i190–i190; doi:10.1107/S1600536806040980

data_2215774
_publ_section_title
;
The mineral marrucciite: monoclinic Hg~3~Pb~16~Sb~18~S~46~
;
_journal_coeditor_code           BI2073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i190
_journal_page_last               i190
_journal_paper_doi               10.1107/S1600536806040980
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Hg3 Pb16 S46 Sb18'
_chemical_formula_weight         7583.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   48.124(11)
_cell_length_b                   4.1083(2)
_cell_length_c                   23.990(5)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    292
_cell_measurement_theta_max      26.4999
_cell_measurement_theta_min      2.5373
_cell_volume                     4158.2(15)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2004)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2004)'
_computing_data_reduction        '<i>CrysAlis RED</i>'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg and Putz, 2005)'
_computing_publication_material  Jana2000
_computing_structure_refinement  'Jana2000 (Petricek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26009
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2004). The same program was used for indexing of the
crystal
shape, its refinement, absorption correction and data scaling.
;
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    44.665
_exptl_absorpt_correction_T_max  0.80478
_exptl_absorpt_correction_T_min  0.19802
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Clark & Reid (1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.0545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6412
_exptl_crystal_size_max          0.04444
_exptl_crystal_size_mid          0.01942
_exptl_crystal_size_min          0.00230
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4942
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.0313
_refine_ls_shift/su_mean         0.0068
_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          0.0427
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                3000
_reflns_number_total             4942
_reflns_threshold_expression     I>3\s(I)
_cod_duplicate_entry             2210880
_cod_data_source_file            bi2073.cif
_cod_database_code               2215774