Structure of the new mineral sarrabusite, Pb~5~CuCl~4~(SeO~3~)~4~, solved by manual electron-diffraction tomography
Gemmi, Mauro; Campostrini, Italo; Demartin, Francesco; Gorelik, Tatiana E.; Gramaccioli, Carlo Maria; Acta Crystallographica Section B 68 (2012) 15–23; doi:10.1107/S010876811104688X

data_2105051
_publ_section_title
;
 Structure of the new mineral sarrabusite, Pb~5~CuCl~4~(SeO~3~)~4~, solved
 by manual electron-diffraction tomography
;
_journal_coeditor_code           DK5002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              15
_journal_page_last               23
_journal_paper_doi               10.1107/S010876811104688X
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source
'Baccu Locci mine, near Villaputzu, Sardinia, Italy'
_chemical_formula_structural     'Pb5 Cu Cl4 (Se O3)4 '
_chemical_formula_sum            'Cl4 Cu O12 Pb5 Se4'
_chemical_formula_weight         1749.190
_chemical_name_mineral           Sarrabusite
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 101.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.917(3)
_cell_length_b                   5.5060(10)
_cell_length_c                   14.242(2)
_cell_measurement_temperature    293
_cell_volume                     1912.8(5)
_computing_cell_refinement
;
UNITCELL  (Holland,  Redfern,
(1997). Mineralogical Magazine, 61, 65-77. )
;
_computing_data_collection
' QED (Belletti, Calestani, Gemmi, Migliori, Ultramicroscopy, 2000, 81, 57-65)'
_computing_structure_refinement
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
;
_computing_structure_solution
;
SIR2008 (Burla, Caliandro, Camalli,
Carrozzini, Cascarano, De Caro, Giacovazzo, Polidori, Siliqi, Spagna,
R (2007). J. Appl. Cryst. 40, 609-613)
;
_database_code_amcsd             0018632
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.66
_diffrn_measured_fraction_theta_max 0.64
_diffrn_measurement_device_type  'FEI TECNAI F20ST'
_diffrn_measurement_method       'manual diffraction tomography'
_diffrn_radiation_source         'field emission electron gun'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2546
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2614
_diffrn_reflns_theta_full        0.49
_diffrn_reflns_theta_max         0.81
_diffrn_reflns_theta_min         0.06
_exptl_crystal_density_diffrn    6.0718
_exptl_crystal_F_000             2956
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   26.69
_refine_ls_number_constraints    5
_refine_ls_number_parameters     43
_refine_ls_number_reflns         915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3071
_refine_ls_R_factor_gt           0.3069
_refine_ls_shift/su_max          0.0204
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.4145
_refine_ls_wR_factor_ref         0.4145
_reflns_number_gt                914
_reflns_number_total             915
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cl4 Cu O12 Pb5 Se4  '
_cod_related_suboptimal_entry_code 9017922
_cod_database_code               2105051
_cod_database_fobs_code          2105051