RbFe2+Fe3+F6: Synthesis, structure, and characterization of a new charge-ordered magnetically frustrated pyrochlore-related mixed-metal fluoride
Kim, Sun Woo; Kim, Sang-Hwan; Halasyamani, P. Shiv; Green, Mark A.; Bhatti, Kanwal Preet; Leighton, C.; Das, Hena; Fennie, Craig J.; Chemical Science 3 (2012) 741–; doi:10.1039/c2sc00765g

data_1515134
_publ_section_title
;
 RbFe2+Fe3+F6: Synthesis, structure, and characterization of a new
 charge-ordered magnetically frustrated pyrochlore-related mixed-metal
 fluoride
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              741
_journal_paper_doi               10.1039/c2sc00765g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'F6 Fe2 Rb'
_chemical_formula_weight         311.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   7.0177(6)
_cell_length_b                   7.4499(6)
_cell_length_c                   10.1765(8)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      3.39
_cell_volume                     532.04(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    14.577
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'north et al., 1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                662
_reflns_number_total             727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00765g.txt
_cod_data_source_block           rbfe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-Scan' changed to
'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1515134