Enhanced ferromagnetic order in Sr4Mn3O3(GeO4)3 featuring canted [MnO4] spin chains of mixed-valent Mn(III)/Mn(IV). Aliovalent substitution of the Sr4−LnMnIII2+MnIV1−O3(GeO4)3 solid-solution
West, J. Palmer; Sulejmanovic, Dino; Becht, Gregory; He, Jian; Hitchcock, Dale; Yan, Yonggao; Hwu, Shiou-Jyh; Journal of Solid State Chemistry 206 (2013) 51–59; doi:10.1016/j.jssc.2013.07.033

data_1562518
_publ_contact_author_address
;Department of Chemistry
Clemson University
Clemson, SC  29634-0973 
USA
;
_publ_contact_author_email       shwu@clemson.edu
_publ_contact_author_name        'Shiou-Jyh Hwu'
_publ_contact_author_phone       864-656-5031
_publ_section_title
;
 Enhanced ferromagnetic order in Sr4Mn3O3(GeO4)3 featuring canted [MnO4]
 spin chains of mixed-valent Mn(III)/Mn(IV). Aliovalent substitution of
 the Sr4&#x2212;LnMnIII2+MnIV1&#x2212;O3(GeO4)3 solid-solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1016/j.jssc.2013.07.033
_journal_volume                  206
_journal_year                    2013
_chemical_formula_sum            'Ge3 Mn3 O15 Sm0.21 Sr3.79'
_chemical_formula_weight         986.24
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.2248(16)
_cell_length_b                   11.2248(16)
_cell_length_c                   6.0673(12)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.10
_cell_volume                     662.04(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5651
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    25.600
_exptl_absorpt_correction_T_max  0.5139
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.540
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+19.0866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                367
_reflns_number_total             432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-206-51.cif
_cod_data_source_block           Sr3.79(2)Sm0.21(2)Mn3O3(GeO4)3_(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               1562518