Topotactic Oxidative and Reductive Control of the Structures and Properties of Layered Manganese Oxychalcogenides
Geoffrey Hyett; Nicolas Barrier; Simon J. Clarke; Joke Hadermann; Journal of the American Chemical Society 129 (2007) 11192–11201; doi:10.1021/ja073048m

data_4109897
_publ_section_title
;
 Topotactic Oxidative and Reductive Control of the Structures and
 Properties of Layered Manganese Oxychalcogenides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11192
_journal_page_last               11201
_journal_paper_doi               10.1021/ja073048m
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu2 Mn2.94 O7.42 S2 Sr4'
_chemical_formula_sum            'Cu2 Mn2.94 O7.42 S2 Sr4'
_chemical_formula_weight         821.8
_chemical_name_systematic
;
 Strontium manganese copper oxide sulfide
;
_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_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      2.3
_audit_creation_date             2007-02-13T10:17:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.90460(10)
_cell_length_b                   3.90460(10)
_cell_length_c                   34.4682(13)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     525.50(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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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      -0.203092
_diffrn_orient_matrix_UB_12      -0.15796E-1
_diffrn_orient_matrix_UB_13      0.175844E-1
_diffrn_orient_matrix_UB_21      -0.152798
_diffrn_orient_matrix_UB_22      -0.314548E-1
_diffrn_orient_matrix_UB_23      -0.230089E-1
_diffrn_orient_matrix_UB_31      0.315923E-1
_diffrn_orient_matrix_UB_32      -0.253678
_diffrn_orient_matrix_UB_33      0.1758E-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  0.0646
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            5417
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    27.99
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.4067
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.193
_exptl_crystal_description       plate
_exptl_crystal_F_000             749.6
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0015(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   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.4663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                446
_reflns_number_total             568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073048msi20070501_094305.cif
_cod_data_source_block           abs
_cod_database_code               4109897