PbMnIn2S5: Synthesis, Structure, and Properties
Peng Yu; Li-Ming Wu; Ling Chen; Inorganic Chemistry 52 (2013) 724–728; doi:10.1021/ic3018584

data_4333553
_publ_section_title
;
 PbMnIn2S5: Synthesis, Structure, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              724
_journal_page_last               728
_journal_paper_doi               10.1021/ic3018584
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'In8 Mn4 Pb4 S20'
_chemical_formula_sum            'In8 Mn4 Pb4 S20'
_chemical_formula_weight         2608.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.896(2)
_cell_length_b                   12.731(7)
_cell_length_c                   15.770(9)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      3.20
_cell_volume                     782.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2454
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    30.090
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.538
_exptl_crystal_description       Bar
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.2510
_exptl_crystal_size_mid          0.1356
_exptl_crystal_size_min          0.1030
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.0018(2)
_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   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         415
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+9.9329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                415
_reflns_number_total             415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018584_si_001.cif
_cod_data_source_block           a
_cod_database_code               4333553