Kôzulite, an Mn-rich alkali amphibole
Barkley, Madison C.; Yang, Hexiong; Downs, Robert T.; Acta Crystallographica Section E 66 (2010) i83–; doi:10.1107/S1600536810046015

data_2228509
_publ_section_title
;
 K\^ozulite, an Mn-rich alkali amphibole
;
_journal_coeditor_code           PK2265
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_paper_doi               10.1107/S1600536810046015
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Na3 [Mn4 (Fe)] Si8 O22 (O H)2'
_chemical_formula_sum
'Al0.2 Ca0.18 F0.14 Fe0.27 H1.86 K0.2 Mg2.2 Mn2.61 Na2.4 O23.86 Si7.92 Ti0.02'
_chemical_formula_weight         897.29
_chemical_name_systematic
;
trisodium tetramanganese iron/aluminium octasilicate dihydroxide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.034(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9024(7)
_cell_length_b                   18.1117(12)
_cell_length_c                   5.2992(4)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.70
_cell_measurement_theta_min      3.97
_cell_volume                     922.04(11)
_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 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7829
_diffrn_reflns_theta_full        34.40
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Euhedral
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.2008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                1656
_reflns_number_total             1977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum
'Al.2 Ca.18 F.14 Fe.27 H1.86 K.2 Mg2.2 Mn2.61 Na2.4 O23.86 Si7.92 Ti.02'
_cod_database_code               2228509
_cod_database_fobs_code          2228509