Molten Salt Synthesis and Structural Characterization of Novel Salt-Inclusion Vanadium Bronze Cs5FeV5O13Cl6
Parisa Mahjoor; Susan E. Latturner; Inorganic Chemistry 49 (2010) 4486–4490; doi:10.1021/ic902211c

data_4315551
_publ_contact_author_address
;
 Department of Chemistry and Biochemistry
 Florida State University
 Tallahassee, FL  32308
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         8506448281
_publ_contact_author_name        'Prof. Susan E. Latturner'
_publ_contact_author_phone       8506444047
_publ_section_title
;
 Molten Salt Synthesis and Structural Characterization of Novel
 Salt-Inclusion Vanadium Bronze Cs5FeV5O13Cl6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4486
_journal_page_last               4490
_journal_paper_doi               10.1021/ic902211c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Cl6 Cs5 Fe O13 V5'
_chemical_formula_weight         1395.8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.943(4)
_cell_length_b                   10.943(4)
_cell_length_c                   10.535(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1261.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15742
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    6.689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS (Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1077
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+9.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                840
_reflns_number_total             938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902211c_si_002.cif
_cod_data_source_block           2198greena
_cod_original_cell_volume        1261.5(8)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        Cs5FeV5Cl6O13
_cod_database_code               4315551