Synthesis, Crystal Structure and Magnetic Properties of the New One-Dimensional Manganate Cs3Mn2O4
Jürgen Nuss; Maria A. Señaris-Rodriguez; Prasad L. V. K. Dasari; Moritz Stahl; Martin Jansen; Journal of the American Chemical Society 134 (2012) 11734–11739; doi:10.1021/ja303889g

data_4118265
_publ_contact_author_address
;Max Planck Institute for Solid State Research
Heisenbergstrasse 1
70569 Stuttgart
Germany
;
_publ_contact_author_email       M.Jansen@fkf.mpg.de
_publ_contact_author_fax         '+49 (0) 711 6891502'
_publ_contact_author_name        'Martin Jansen'
_publ_contact_author_phone       '+49 (0) 711 6891500'
_publ_section_title
;
 Synthesis, Crystal Structure and Magnetic Properties of the New
 One-Dimensional Manganate Cs3Mn2O4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11734
_journal_page_last               11739
_journal_paper_doi               10.1021/ja303889g
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Cs3 Mn2 O4'
_chemical_formula_sum            'Cs3 Mn2 O4'
_chemical_formula_weight         572.61
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.390(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.76330(10)
_cell_length_b                   10.82310(10)
_cell_length_c                   12.8029(2)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.1
_cell_measurement_theta_min      2.6
_cell_volume                     1555.87(4)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'Bruker Suite (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28189
_diffrn_reflns_theta_full        36.92
_diffrn_reflns_theta_max         36.92
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.025
_exptl_absorpt_correction_T_max  0.1496
_exptl_absorpt_correction_T_min  0.1056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2007/4, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.889
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.447
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.421
_refine_ls_extinction_coef       0.00050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0587P)^2^+5.8374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                7439
_reflns_number_total             7872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303889g_si_002.cif
_cod_data_source_block           nus246_0m
_cod_original_cell_volume        1555.87(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4118265