Synthesis, Structure, Magnetic and Photoelectric Properties of Ln3M0.5M’Se7 (Ln= La, Ce, Sm; M= Fe, Mn; M’= Si, Ge) and La3MnGaSe7
He, Jianqiao; Wang, Zhe; Zhang, Xian; Cheng, Ye; Gong, Yu; Lai, Xiaofang; Chong, Zheng; Lin, Jianhua; Huang, Fu Qiang; RSC Adv.  (2015) –; doi:10.1039/C5RA05629B

data_7220713
_publ_section_title
;
 Synthesis, Structure, Magnetic and Photoelectric Properties of
 Ln3M0.5M&#x2019;Se7 (Ln= La, Ce, Sm; M= Fe, Mn; M&#x2019;= Si, Ge) and
 La3MnGaSe7
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05629B
_journal_year                    2015
_chemical_formula_sum            'Fe0.5 Se7 Si Sm3'
_chemical_formula_weight         1059.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.4075(4)
_cell_length_b                   10.4075(4)
_cell_length_c                   5.9566(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     558.76(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1008
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    39.649
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.0535
_exptl_crystal_size_mid          0.0436
_exptl_crystal_size_min          0.0363
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.429
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(13)
_refine_ls_extinction_coef       0.0160(11)
_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   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         472
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                439
_reflns_number_total             664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra05629b2.cif
_cod_data_source_block           121029a
_cod_original_formula_sum        'Fe0.5 Se7 Si1 Sm3'
_cod_database_code               7220713