Synthesis, Structure, and Electric Conductivity of Ferrous Tainiolite and Its Oxidative Conversion into Coarse-Grained Swellable Smectite
Mariychuk, Ruslan; Baumgartner, Alexander; Wagner, Friedrich E.; Lerf, Anton; Dubbe, Andreas; Moos, Ralf; Breu, Josef; Chemistry of Materials 19 (2007) 5377–; doi:10.1021/cm0713778

data_4001402
_publ_section_title
;
 Synthesis, Structure, and Electric Conductivity of Ferrous Tainiolite and
 Its Oxidative Conversion into Coarse-Grained Swellable Smectite
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5377
_journal_paper_doi               10.1021/cm0713778
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Cs0.986 F2 Fe2.025 Li0.975 O10 Si4'
_chemical_formula_weight         561.91
_chemical_melting_point          1103
_chemical_name_common            'Ferrous Tainiolite'
_chemical_name_systematic
; 
Ferrous Tainiolite
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2771(11)
_cell_length_b                   9.1476(18)
_cell_length_c                   10.804(2)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.82
_cell_volume                     514.84(18)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE IPDS 1'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'phi 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2576
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             527.6
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         766
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0389P)^2^+4.5755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                735
_reflns_number_total             766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0713778-file001.cif
_cod_data_source_block           bfr027_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        514.86(18)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4001402