Crystal structure and charge distribution of YbFeMnO~4~
Nespolo, Massimo; Isobe, Mitsumasa; Iida, Junji; Kimizuka, Noboru; Acta Crystallographica Section B 56 (2000) 805–810; doi:10.1107/S0108768100005383

data_2102145
_publ_section_title
;
 Crystal structure and charge distribution of YbFeMnO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              805
_journal_page_last               810
_journal_paper_doi               10.1107/S0108768100005383
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Yb0.963 Fe Mn O3.945'
_chemical_formula_sum            'Fe Mn O3.945 Yb0.963'
_chemical_formula_weight         341.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.45800(10)
_cell_length_b                   3.45800(10)
_cell_length_c                   25.647(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.30
_cell_measurement_theta_min      40.98
_cell_volume                     265.59(3)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.002
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0196
_diffrn_reflns_av_sigmaI/netI    .0136
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            655
_diffrn_reflns_theta_full        59.84
_diffrn_reflns_theta_max         59.84
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    32.637
_exptl_absorpt_correction_T_max  .16614
_exptl_absorpt_correction_T_min  .08584
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             451
_exptl_crystal_size_max          .055
_exptl_crystal_size_mid          .055
_exptl_crystal_size_min          .055
_exptl_crystal_size_rad          .055
_refine_diff_density_max         2.550
_refine_diff_density_min         -4.880
_refine_ls_extinction_coef       .0290(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          .0216
_refine_ls_R_factor_gt           .0175
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+1.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0437
_reflns_number_gt                528
_reflns_number_total             577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na0104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               2102145