Five-Fold Ordering in High-Pressure Perovskites RMn3O6 (R = Gd‒Tm and Y)
Zhang, Lei; Matsushita, Yoshitaka; Yamaura, Kazunari; Belik, Alexei A.; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00347

data_4345717
_publ_section_title
;
 Five-Fold Ordering in High-Pressure Perovskites RMn3O6 (R = Gd--Tm and Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00347
_journal_year                    2017
_chemical_formula_sum            'Dy Mn3 O6'
_chemical_formula_weight         423.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2479(2)
_cell_length_b                   7.4525(3)
_cell_length_c                   7.8022(2)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      46.23
_cell_measurement_theta_min      2.61
_cell_volume                     421.44(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11532
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.335
_diffrn_reflns_theta_min         3.781
_exptl_absorpt_coefficient_mu    26.248
_exptl_absorpt_correction_T_max  0.5056
_exptl_absorpt_correction_T_min  0.4348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.672
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.031
_refine_diff_density_max         5.478
_refine_diff_density_min         -3.255
_refine_diff_density_rms         0.597
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+9.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1613
_reflns_number_total             1974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00347_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4345717
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              44084
_shelx_hkl_checksum              95775