Pyrosmalite-(Fe), Fe~8~Si~6~O~15~(OH,Cl)~10~
Yang, Hexiong; Downs, Robert T.; Yang, Yongbo W.; Allen, Warren H.; Acta Crystallographica, Section E: Structure Reports Online 68 (2012) i7–i8; doi:10.1107/S1600536811052822

data_2233314
_publ_section_title
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 Pyrosmalite-(Fe), Fe~8~Si~6~O~15~(OH,Cl)~10~
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_journal_coden_ASTM              ACSEBH
_journal_coeditor_code           WM2570
_journal_issue                   1
_journal_name_full
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 Acta Crystallographica, Section E: Structure Reports Online
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_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S1600536811052822
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'Burguillos del Cerro, Badajos, Spain'
_chemical_formula_iupac          'Fe8 Si6 O15 (O H0.814 Cl0.186)10, 0.45H2 O'
_chemical_formula_moiety         'Cl1.855 Fe8 H7.58 O23.135 Si6, 0.45(H2 O)'
_chemical_formula_sum            'Cl1.855 Fe8 H8.48 O23.585 Si6'
_chemical_formula_weight         1067.35
_chemical_name_common            Pyrosmalite-(Fe)
_chemical_name_mineral           Pyrosmalite-(Fe)
_chemical_name_systematic
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octairon(II) hexasilicate deca(chloride/hydroxide) 0.45-hydrate
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_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.3165(2)
_cell_length_b                   13.3165(2)
_cell_length_c                   7.0845(2)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      2.875
_cell_volume                     1087.98(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13410
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.848
_exptl_absorpt_correction_T_max  0.6529
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1039
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.557
_refine_ls_extinction_coef       0.00082(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                1141
_reflns_number_total             1476
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2570.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-01-23
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_cod_database_code               2233314
_cod_database_fobs_code          2233314