Structure of RbFeO~2~, refined from a reticular pseudomerohedrally twinned crystal with six domains
Nuss, Jürgen; Ali, Naveed Zafar; Jansen, Martin; Acta Crystallographica Section B 63 (2007) 719–725; doi:10.1107/S0108768107037147

data_2102936
_publ_section_title
;
 Structure of RbFeO~2~, refined from a reticular pseudomerohedrally
 twinned crystal with six domains
;
_journal_coeditor_code           BP5004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               725
_journal_paper_doi               10.1107/S0108768107037147
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Fe O2, Rb'
_chemical_formula_sum            'Fe O2 Rb'
_chemical_formula_weight         173.32
_chemical_name_systematic        'rubidium iron dioxide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            16
_cell_length_a                   5.7568(7)
_cell_length_b                   11.5136(13)
_cell_length_c                   16.2827(18)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.3
_cell_measurement_theta_min      3.5
_cell_volume                     1079.2(2)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'APEX Suite (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '3-circle goniometer'
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            89193
_diffrn_reflns_theta_full        37.33
_diffrn_reflns_theta_max         37.33
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.209
_exptl_absorpt_correction_T_max  0.01100
_exptl_absorpt_correction_T_min  0.00462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (G. Sheldrick 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         14009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0154P)^2^+5.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                8087
_reflns_number_total             14009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5004.cif
_cod_data_source_block           rbfeo2
_cod_database_code               2102936