Iranite, CuPb~10~(CrO~4~)~6~(SiO~4~)~2~(OH)~2~, isomorphous with hemihedrite
Yang, Hexiong; Sano, Jennifer L.; Eichler, Carla; Downs, Robert T.; Costin, Gelu; Acta Crystallographica Section C 63 (2007) i122–i124; doi:10.1107/S0108270107053449

data_2016341
_publ_section_title
;
 Iranite, CuPb~10~(CrO~4~)~6~(SiO~4~)~2~(OH)~2~, isomorphous with
 hemihedrite
;
_journal_coeditor_code           IZ3032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i122
_journal_page_last               i124
_journal_paper_doi               10.1107/S0108270107053449
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source
'Chapacase mine, Sierra Cerillos district, Tocopilla, Chile'
_chemical_formula_iupac          'Cu Pb10 (Cr O4)6 (Si O4)2 (O H)2'
_chemical_formula_moiety         'Cr6 Cu H2 O34 Pb10 Si2'
_chemical_formula_sum            'Cr6 Cu H2 O34 Pb10 Si2'
_chemical_formula_weight         3049.64
_chemical_name_common            Iranite
_chemical_name_mineral           Iranite
_chemical_name_systematic
;
copper decalead hexachromate bis(orthosilicate) dihydroxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                120.472(2)
_cell_angle_beta                 92.470(2)
_cell_angle_gamma                55.531(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5416(4)
_cell_length_b                   11.3992(5)
_cell_length_c                   10.7465(4)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.62
_cell_measurement_theta_min      5.35
_cell_volume                     780.08(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010340
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14248
_diffrn_reflns_theta_full        34.65
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    56.582
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1295
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.677
_refine_diff_density_min         -3.495
_refine_ls_extinction_coef       0.00147(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+4.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                5022
_reflns_number_total             6319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            iz3032.cif
_cod_data_source_block           I
_cod_original_cell_volume        780.08(6)
_cod_original_formula_sum        'H2 Cr6 Cu O34 Pb10 Si2'
_cod_database_code               2016341
_cod_database_fobs_code          2016341