Geometrical spin frustration and ferromagnetic ordering in (MnxPb2-x)Pb2Sb4Se10.
Poudeu, Pierre F. P.; Djieutedjeu, Honore; Ranmohotti, Kulugammana G. S.; Makongo, Julien P. A. M.; Takas, Nathan; Inorganic chemistry 53 (2014) 209–220; doi:10.1021/ic402128c

data_4337499
_publ_section_title
;
 Geometrical spin frustration and ferromagnetic ordering in
 (MnxPb2-x)Pb2Sb4Se10.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              209
_journal_page_last               220
_journal_paper_doi               10.1021/ic402128c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Mn3.48 Pb12.52 Sb16 Se40'
_chemical_formula_weight         7891.89
_chemical_name_systematic
; 
Manganese Lead Antimony Selenide (0.89/3.11/4/10) 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif-file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   24.442(5)
_cell_length_b                   4.1285(8)
_cell_length_c                   19.721(4)
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.5
_cell_volume                     1990.0(7)
_computing_cell_refinement       'CELL (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_collection       'EXPOSE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_data_reduction
'INTEGRATE (STOE & Cie GmbH, Darmstadt, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'IPDS-2T Stoe'
_diffrn_measurement_method
'fixed phi and incremental omega oscillation 0.8 degree, 2 min exposure time'
_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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45694
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    50.386
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
crystal description from video camera using FACEIT 
(STOE & Cie GmbH, Darmstadt, 2003) and optimized with X-SHAPE 
(STOE & Cie GmbH, Darmstadt, 2003) 
using set of equivalent reflections 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3288.5
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.00005(1)
_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   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0100P)^2^+332.5238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2344
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402128c_si_001.cif
_cod_data_source_block           Mn0.89Pb3.11Sb4Se10-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4337499