#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/07/7220712.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7220712
loop_
_publ_author_name
'He, Jianqiao'
'Wang, Zhe'
'Zhang, Xian'
'Cheng, Ye'
'Gong, Yu'
'Lai, Xiaofang'
'Chong, Zheng'
'Lin, Jianhua'
'Huang, Fu Qiang'
_publ_section_title
;
 Synthesis, Structure, Magnetic and Photoelectric Properties of
 Ln3M0.5M’Se7 (Ln= La, Ce, Sm; M= Fe, Mn; M’= Si, Ge) and
 La3MnGaSe7
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA05629B
_journal_year                    2015
_chemical_formula_sum            'Ce3 Mn0.5 Se7 Si'
_chemical_formula_weight         1028.64
_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                   10.6684(2)
_cell_length_b                   10.6684(2)
_cell_length_c                   6.0127(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     592.65(3)
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1674
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    33.372
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             655
_exptl_crystal_size_max          0.0547
_exptl_crystal_size_mid          0.0433
_exptl_crystal_size_min          0.0325
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(6)
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0260
_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/[σ²(Fo²)+(0.0314P)²+0.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                522
_reflns_number_total             698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra05629b2.cif
_cod_data_source_block           121108c
_cod_original_formula_sum        'Ce3 Mn0.5 Se7 Si1'
_cod_database_code               7220712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.64189(7) 0.87249(7) 0.2984(2) 0.0088(2) Uani 1 1 d .
Se2 Se 0.47836(14) 0.58556(14) 0.0320(3) 0.0081(3) Uani 1 1 d .
Se1 Se 0.91191(13) 1.16071(13) 0.2857(3) 0.0098(3) Uani 1 1 d .
Se3 Se 0.3333 0.6667 0.5149(4) 0.0100(6) Uani 1 3 d S
Si1 Si 0.3333 0.6667 -0.1164(11) 0.0072(15) Uani 1 3 d S
Mn1 Mn 1.0000 1.0000 0.534(3) 0.0091(13) Uani 0.50 3 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Ce1 Se1 85.35(5) 2_765 .
Se1 Ce1 Se2 142.29(6) 2_765 2_665
Se1 Ce1 Se2 108.09(5) . 2_665
Se1 Ce1 Se1 77.48(4) 2_765 6_655
Se1 Ce1 Se1 77.33(4) . 6_655
Se2 Ce1 Se1 139.10(5) 2_665 6_655
Se1 Ce1 Se2 74.26(4) 2_765 .
Se1 Ce1 Se2 141.26(6) . .
Se2 Ce1 Se2 73.75(6) 2_665 .
Se1 Ce1 Se2 127.48(4) 6_655 .
Se1 Ce1 Se2 143.90(5) 2_765 5_565
Se1 Ce1 Se2 70.42(4) . 5_565
Se2 Ce1 Se2 72.62(3) 2_665 5_565
Se1 Ce1 Se2 71.48(4) 6_655 5_565
Se2 Ce1 Se2 140.37(4) . 5_565
Se1 Ce1 Se3 115.06(4) 2_765 .
Se1 Ce1 Se3 148.68(6) . .
Se2 Ce1 Se3 70.96(5) 2_665 .
Se1 Ce1 Se3 84.04(6) 6_655 .
Se2 Ce1 Se3 69.71(4) . .
Se2 Ce1 Se3 79.92(4) 5_565 .
Se1 Ce1 Se1 75.26(4) 2_765 6_654
Se1 Ce1 Se1 75.12(4) . 6_654
Se2 Ce1 Se1 74.65(4) 2_665 6_654
Se1 Ce1 Se1 142.40(5) 6_655 6_654
Se2 Ce1 Se1 68.06(4) . 6_654
Se2 Ce1 Se1 120.95(4) 5_565 6_654
Se3 Ce1 Se1 131.17(6) . 6_654
Se1 Ce1 Mn1 48.19(10) 2_765 .
Se1 Ce1 Mn1 48.15(10) . .
Se2 Ce1 Mn1 156.19(12) 2_665 .
Se1 Ce1 Mn1 47.9(2) 6_655 .
Se2 Ce1 Mn1 122.44(9) . .
Se2 Ce1 Mn1 96.32(13) 5_565 .
Se3 Ce1 Mn1 129.0(2) . .
Se1 Ce1 Mn1 94.5(2) 6_654 .
Si1 Se2 Ce1 91.43(10) . 3_565
Si1 Se2 Ce1 88.93(10) . .
Ce1 Se2 Ce1 110.79(6) 3_565 .
Si1 Se2 Ce1 122.36(14) . 6_654
Ce1 Se2 Ce1 140.34(5) 3_565 6_654
Ce1 Se2 Ce1 91.57(4) . 6_654
Mn1 Se1 Mn1 65.63(3) . 4_774
Mn1 Se1 Ce1 78.62(5) . 3_675
Mn1 Se1 Ce1 80.29(6) 4_774 3_675
Mn1 Se1 Ce1 78.45(5) . .
Mn1 Se1 Ce1 80.11(6) 4_774 .
Ce1 Se1 Ce1 154.45(5) 3_675 .
Mn1 Se1 Ce1 141.9(3) . 5_564
Mn1 Se1 Ce1 76.2(3) 4_774 5_564
Ce1 Se1 Ce1 95.64(5) 3_675 5_564
Ce1 Se1 Ce1 95.43(5) . 5_564
Mn1 Se1 Ce1 75.7(3) . 5_565
Mn1 Se1 Ce1 141.4(3) 4_774 5_565
Ce1 Se1 Ce1 92.67(5) 3_675 5_565
Ce1 Se1 Ce1 92.48(5) . 5_565
Ce1 Se1 Ce1 142.40(5) 5_564 5_565
Si1 Se3 Ce1 114.15(5) 1_556 2_665
Si1 Se3 Ce1 114.15(5) 1_556 3_565
Ce1 Se3 Ce1 104.41(6) 2_665 3_565
Si1 Se3 Ce1 114.15(5) 1_556 .
Ce1 Se3 Ce1 104.41(6) 2_665 .
Ce1 Se3 Ce1 104.41(6) 3_565 .
Se3 Si1 Se2 112.86(16) 1_554 2_665
Se3 Si1 Se2 112.86(16) 1_554 3_565
Se2 Si1 Se2 105.88(17) 2_665 3_565
Se3 Si1 Se2 112.86(16) 1_554 .
Se2 Si1 Se2 105.88(17) 2_665 .
Se2 Si1 Se2 105.88(17) 3_565 .
Se1 Mn1 Se1 93.7(4) 2_765 3_675
Se1 Mn1 Se1 93.7(4) 2_765 .
Se1 Mn1 Se1 93.7(4) 3_675 .
Se1 Mn1 Se1 179.6(5) 2_765 5_565
Se1 Mn1 Se1 86.589(19) 3_675 5_565
Se1 Mn1 Se1 86.589(19) . 5_565
Se1 Mn1 Se1 86.589(19) 2_765 4_775
Se1 Mn1 Se1 86.589(19) 3_675 4_775
Se1 Mn1 Se1 179.6(5) . 4_775
Se1 Mn1 Se1 93.1(4) 5_565 4_775
Se1 Mn1 Se1 86.589(19) 2_765 6_655
Se1 Mn1 Se1 179.6(5) 3_675 6_655
Se1 Mn1 Se1 86.589(19) . 6_655
Se1 Mn1 Se1 93.1(4) 5_565 6_655
Se1 Mn1 Se1 93.1(4) 4_775 6_655
Se1 Mn1 Mn1 57.4(3) 2_765 4_774
Se1 Mn1 Mn1 57.4(3) 3_675 4_774
Se1 Mn1 Mn1 57.4(3) . 4_774
Se1 Mn1 Mn1 123.0(3) 5_565 4_774
Se1 Mn1 Mn1 123.0(3) 4_775 4_774
Se1 Mn1 Mn1 123.0(3) 6_655 4_774
Se1 Mn1 Mn1 122.6(3) 2_765 4_775
Se1 Mn1 Mn1 122.6(3) 3_675 4_775
Se1 Mn1 Mn1 122.6(3) . 4_775
Se1 Mn1 Mn1 57.0(3) 5_565 4_775
Se1 Mn1 Mn1 57.0(3) 4_775 4_775
Se1 Mn1 Mn1 57.0(3) 6_655 4_775
Mn1 Mn1 Mn1 180.000(8) 4_774 4_775
Se1 Mn1 Ce1 53.19(12) 2_765 .
Se1 Mn1 Ce1 124.5(5) 3_675 .
Se1 Mn1 Ce1 53.41(12) . .
Se1 Mn1 Ce1 126.85(7) 5_565 .
Se1 Mn1 Ce1 126.63(7) 4_775 .
Se1 Mn1 Ce1 55.90(6) 6_655 .
Mn1 Mn1 Ce1 67.1(2) 4_774 .
Mn1 Mn1 Ce1 112.9(2) 4_775 .
Se1 Mn1 Ce1 53.41(12) 2_765 2_765
Se1 Mn1 Ce1 53.19(12) 3_675 2_765
Se1 Mn1 Ce1 124.5(5) . 2_765
Se1 Mn1 Ce1 126.63(7) 5_565 2_765
Se1 Mn1 Ce1 55.90(6) 4_775 2_765
Se1 Mn1 Ce1 126.85(7) 6_655 2_765
Mn1 Mn1 Ce1 67.1(2) 4_774 2_765
Mn1 Mn1 Ce1 112.9(2) 4_775 2_765
Ce1 Mn1 Ce1 105.8(2) . 2_765
Se1 Mn1 Ce1 124.5(5) 2_765 3_675
Se1 Mn1 Ce1 53.41(12) 3_675 3_675
Se1 Mn1 Ce1 53.19(12) . 3_675
Se1 Mn1 Ce1 55.90(6) 5_565 3_675
Se1 Mn1 Ce1 126.85(7) 4_775 3_675
Se1 Mn1 Ce1 126.63(7) 6_655 3_675
Mn1 Mn1 Ce1 67.1(2) 4_774 3_675
Mn1 Mn1 Ce1 112.9(2) 4_775 3_675
Ce1 Mn1 Ce1 105.8(2) . 3_675
Ce1 Mn1 Ce1 105.8(2) 2_765 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Se1 2.9733(14) 2_765
Ce1 Se1 2.9835(14) .
Ce1 Se2 3.0044(16) 2_665
Ce1 Se1 3.104(2) 6_655
Ce1 Se2 3.1047(16) .
Ce1 Se2 3.1794(16) 5_565
Ce1 Se3 3.1819(13) .
Ce1 Se1 3.248(2) 6_654
Ce1 Mn1 3.641(6) .
Se2 Si1 2.297(3) .
Se2 Ce1 3.0044(16) 3_565
Se2 Ce1 3.1794(16) 6_654
Se1 Mn1 2.768(8) .
Se1 Mn1 2.780(8) 4_774
Se1 Ce1 2.9733(14) 3_675
Se1 Ce1 3.104(2) 5_564
Se1 Ce1 3.248(2) 5_565
Se3 Si1 2.217(7) 1_556
Se3 Ce1 3.1819(13) 2_665
Se3 Ce1 3.1819(13) 3_565
Si1 Se3 2.217(7) 1_554
Si1 Se2 2.297(3) 2_665
Si1 Se2 2.297(3) 3_565
Mn1 Se1 2.768(8) 2_765
Mn1 Se1 2.768(8) 3_675
Mn1 Se1 2.780(8) 5_565
Mn1 Se1 2.780(8) 4_775
Mn1 Se1 2.780(8) 6_655
Mn1 Mn1 3.0063 4_774
Mn1 Mn1 3.0064 4_775
Mn1 Ce1 3.641(6) 2_765
Mn1 Ce1 3.641(6) 3_675
