Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides
Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann; Journal of the American Chemical Society 128 (2006) 8530–8540; doi:10.1021/ja060892o

data_4110691
_publ_section_title
;
 Structural Chemistry and Metamagnetism of an Homologous Series of Layered
 Manganese Oxysulfides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8530
_journal_page_last               8540
_journal_paper_doi               10.1021/ja060892o
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu6.58 S6, Cu3.29 S4, 4(Mn O2), 8(Sr)'
_chemical_formula_sum            'Cu9.87 Mn4 O8 S10 Sr8'
_chemical_formula_weight         1996.79
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-04-15T20:28:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.01770(10)
_cell_length_b                   4.01770(10)
_cell_length_c                   40.0019(9)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.785
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     645.71(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.198286
_diffrn_orient_matrix_UB_12      0.149227
_diffrn_orient_matrix_UB_13      0.19168E-2
_diffrn_orient_matrix_UB_21      0.28083E-2
_diffrn_orient_matrix_UB_22      0.278975E-1
_diffrn_orient_matrix_UB_23      -0.248397E-1
_diffrn_orient_matrix_UB_31      -0.150416
_diffrn_orient_matrix_UB_32      0.19724
_diffrn_orient_matrix_UB_33      0.20631E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            4554
_diffrn_reflns_theta_full        36.23
_diffrn_reflns_theta_max         36.23
_diffrn_reflns_theta_min         5.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    27.009
_exptl_absorpt_correction_T_max  0.7426
_exptl_absorpt_correction_T_min  0.1488
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.135
_exptl_crystal_description       prism
_exptl_crystal_F_000             914.3
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0038(4)
_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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+2.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                513
_reflns_number_total             551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060892osi20060207_050239.cif
_cod_data_source_block           zg273bum
_cod_database_code               4110691
_exptl_absorpt_correction_t_ave  0.5515