Ba2Mn2O4Cu0.9S: A layered Oxysulfide with a New Perovskite-Related Manganese Oxide Fragment
Hyett, Geoffrey; Gál, Zoltán A.; Smura, Catherine F.; Clarke, Simon J.; Chemistry of Materials 20 (2008) 559–; doi:10.1021/cm7021054

data_4001093
_publ_section_title
;
 Ba2Mn2O4Cu0.9S: A layered Oxysulfide with a New Perovskite-Related
 Manganese Oxide Fragment
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              559
_journal_paper_doi               10.1021/cm7021054
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ba2.64 Cu1.96 Mn4 O8 S2 Sr1.36'
_chemical_formula_sum            'Ba2.64 Cu1.96 Mn4 O8 S2 Sr1.36'
_chemical_formula_weight         1018.13
_chemical_name_common
'Barium strontium manganese copper oxide sulfide'
_chemical_name_systematic
;
 Barium strontium manganese copper oxide sulfide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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             2007-05-08T14:48:43-00:00
_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                   3.9595(1)
_cell_length_b                   3.9595(1)
_cell_length_c                   19.2227(3)
_cell_measurement_reflns_used    18727
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     301.367(12)
_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      240(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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      -0.127224
_diffrn_orient_matrix_UB_12      0.172583
_diffrn_orient_matrix_UB_13      -0.274895E-1
_diffrn_orient_matrix_UB_21      -0.173369
_diffrn_orient_matrix_UB_22      0.138046E-1
_diffrn_orient_matrix_UB_23      0.03772
_diffrn_orient_matrix_UB_31      0.132435
_diffrn_orient_matrix_UB_32      0.183865
_diffrn_orient_matrix_UB_33      0.229708E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         5.26
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    22.227
_exptl_absorpt_correction_T_max  0.4255
_exptl_absorpt_correction_T_min  0.162
_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    5.61
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452.2
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.347
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.0076(14)
_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   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0147P)^2^+1.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                384
_reflns_number_total             395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7021054-file002.cif
_cod_data_source_block           final_sjc_2
_cod_original_cell_volume        301.37(1)
_cod_original_sg_symbol_H-M      P4/NMM:2
_cod_database_code               4001093