#------------------------------------------------------------------------------
#$Date: 2017-06-07 08:23:39 +0300 (Wed, 07 Jun 2017) $
#$Revision: 197598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228407.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_7228407
loop_
_publ_author_name
'Nian, Leyan'
'Huang, Junben'
'Wu, Kui'
'Su, Zhi'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 BaCu2MIVQ4 (MIV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal
 structures, optical performances and theoretical calculations
;
_journal_issue                   47
_journal_name_full               'RSC Adv.'
_journal_page_first              29378
_journal_paper_doi               10.1039/C7RA05022D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Ba Cu2 Se4 Si'
_chemical_formula_weight         608.35
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-24 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.4188(19)
_cell_length_b                   6.4188(19)
_cell_length_c                   16.083(10)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      3.67
_cell_volume                     573.9(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.295
_diffrn_reflns_theta_min         3.665
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    29.673
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.281
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0129P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                793
_reflns_number_total             869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra05022d2.cif
_cod_data_source_block           33
_cod_original_cell_volume        573.9(5)
_cod_database_code               7228407
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se2 Se 1.02831(17) 0.51676(16) 0.72196(5) 0.0117(2) Uani 1 1 d . . .
Se1 Se 0.67479(16) 0.76707(17) 0.82764(5) 0.0118(2) Uani 1 1 d . . .
Cu1 Cu 0.9203(2) 0.5863(2) 0.57669(8) 0.0230(3) Uani 1 1 d . . .
Si1 Si 1.0000 0.7165(6) 0.8333 0.0093(8) Uani 1 2 d S T P
Ba1 Ba 0.54955(12) 1.0000 0.6667 0.0140(2) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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
Si1 Se2 Cu1 106.11(7) . 6_666
Si1 Se2 Cu1 121.49(9) . .
Cu1 Se2 Cu1 126.02(5) 6_666 .
Si1 Se2 Ba1 118.77(4) . 1_545
Cu1 Se2 Ba1 105.04(5) 6_666 1_545
Cu1 Se2 Ba1 74.44(4) . 1_545
Si1 Se2 Ba1 90.65(5) . 1_655
Cu1 Se2 Ba1 75.19(4) 6_666 1_655
Cu1 Se2 Ba1 80.04(4) . 1_655
Ba1 Se2 Ba1 148.21(3) 1_545 1_655
Si1 Se1 Cu1 119.95(8) . 3_675
Si1 Se1 Cu1 109.77(9) . 6_566
Cu1 Se1 Cu1 128.79(5) 3_675 6_566
Si1 Se1 Ba1 123.30(5) . .
Cu1 Se1 Ba1 86.67(5) 3_675 .
Cu1 Se1 Ba1 75.59(4) 6_566 .
Si1 Se1 Ba1 91.57(5) . 3_565
Cu1 Se1 Ba1 82.40(5) 3_675 3_565
Cu1 Se1 Ba1 84.89(5) 6_566 3_565
Ba1 Se1 Ba1 144.01(3) . 3_565
Se2 Cu1 Se1 132.69(6) 6_566 2_764
Se2 Cu1 Se1 108.47(6) 6_566 6_666
Se1 Cu1 Se1 99.17(5) 2_764 6_666
Se2 Cu1 Se2 95.36(5) 6_566 .
Se1 Cu1 Se2 117.98(7) 2_764 .
Se1 Cu1 Se2 98.53(6) 6_666 .
Se2 Cu1 Ba1 64.12(4) 6_566 1_545
Se1 Cu1 Ba1 160.17(5) 2_764 1_545
Se1 Cu1 Ba1 62.06(4) 6_666 1_545
Se2 Cu1 Ba1 62.76(4) . 1_545
Se2 Cu1 Ba1 136.20(5) 6_566 1_655
Se1 Cu1 Ba1 58.76(5) 2_764 1_655
Se1 Cu1 Ba1 110.17(5) 6_666 1_655
Se2 Cu1 Ba1 59.30(4) . 1_655
Ba1 Cu1 Ba1 119.25(4) 1_545 1_655
Se2 Si1 Se2 105.26(16) 5_766 .
Se2 Si1 Se1 110.03(3) 5_766 .
Se2 Si1 Se1 112.92(4) . .
Se2 Si1 Se1 112.92(4) 5_766 5_766
Se2 Si1 Se1 110.03(3) . 5_766
Se1 Si1 Se1 105.84(17) . 5_766
Se1 Ba1 Se1 123.62(5) 6_676 .
Se1 Ba1 Se1 69.44(4) 6_676 2_664
Se1 Ba1 Se1 147.85(3) . 2_664
Se1 Ba1 Se1 147.85(3) 6_676 5_666
Se1 Ba1 Se1 69.44(4) . 5_666
Se1 Ba1 Se1 116.75(5) 2_664 5_666
Se1 Ba1 Se2 85.92(3) 6_676 6_566
Se1 Ba1 Se2 70.67(4) . 6_566
Se1 Ba1 Se2 82.26(3) 2_664 6_566
Se1 Ba1 Se2 125.53(2) 5_666 6_566
Se1 Ba1 Se2 70.67(4) 6_676 1_565
Se1 Ba1 Se2 85.92(3) . 1_565
Se1 Ba1 Se2 125.53(2) 2_664 1_565
Se1 Ba1 Se2 82.26(3) 5_666 1_565
Se2 Ba1 Se2 129.61(4) 6_566 1_565
Se1 Ba1 Se2 74.20(2) 6_676 6_576
Se1 Ba1 Se2 141.10(2) . 6_576
Se1 Ba1 Se2 67.74(2) 2_664 6_576
Se1 Ba1 Se2 79.46(3) 5_666 6_576
Se2 Ba1 Se2 148.21(3) 6_566 6_576
Se2 Ba1 Se2 66.799(15) 1_565 6_576
Se1 Ba1 Se2 141.10(2) 6_676 1_455
Se1 Ba1 Se2 74.20(2) . 1_455
Se1 Ba1 Se2 79.46(3) 2_664 1_455
Se1 Ba1 Se2 67.74(2) 5_666 1_455
Se2 Ba1 Se2 66.798(15) 6_566 1_455
Se2 Ba1 Se2 148.21(3) 1_565 1_455
Se2 Ba1 Se2 115.23(4) 6_576 1_455
Se1 Ba1 Cu1 42.35(2) 6_676 1_565
Se1 Ba1 Cu1 127.47(3) . 1_565
Se1 Ba1 Cu1 82.90(4) 2_664 1_565
Se1 Ba1 Cu1 105.59(3) 5_666 1_565
Se2 Ba1 Cu1 128.03(3) 6_566 1_565
Se2 Ba1 Cu1 42.79(3) 1_565 1_565
Se2 Ba1 Cu1 40.70(2) 6_576 1_565
Se2 Ba1 Cu1 155.02(3) 1_455 1_565
Se1 Ba1 Cu1 127.47(3) 6_676 6_566
Se1 Ba1 Cu1 42.35(3) . 6_566
Se1 Ba1 Cu1 105.59(3) 2_664 6_566
Se1 Ba1 Cu1 82.90(3) 5_666 6_566
Se2 Ba1 Cu1 42.79(3) 6_566 6_566
Se2 Ba1 Cu1 128.02(3) 1_565 6_566
Se2 Ba1 Cu1 155.02(3) 6_576 6_566
Se2 Ba1 Cu1 40.69(2) 1_455 6_566
Cu1 Ba1 Cu1 164.09(5) 1_565 6_566
Se1 Ba1 Cu1 105.83(4) 6_676 1_455
Se1 Ba1 Cu1 113.24(3) . 1_455
Se1 Ba1 Cu1 38.84(3) 2_664 1_455
Se1 Ba1 Cu1 92.18(4) 5_666 1_455
Se2 Ba1 Cu1 71.45(2) 6_566 1_455
Se2 Ba1 Cu1 156.84(3) 1_565 1_455
Se2 Ba1 Cu1 90.11(3) 6_576 1_455
Se2 Ba1 Cu1 40.66(3) 1_455 1_455
Cu1 Ba1 Cu1 119.25(4) 1_565 1_455
Cu1 Ba1 Cu1 72.96(3) 6_566 1_455
Se1 Ba1 Cu1 113.24(3) 6_676 6_576
Se1 Ba1 Cu1 105.82(4) . 6_576
Se1 Ba1 Cu1 92.18(4) 2_664 6_576
Se1 Ba1 Cu1 38.84(3) 5_666 6_576
Se2 Ba1 Cu1 156.84(3) 6_566 6_576
Se2 Ba1 Cu1 71.45(2) 1_565 6_576
Se2 Ba1 Cu1 40.66(3) 6_576 6_576
Se2 Ba1 Cu1 90.11(3) 1_455 6_576
Cu1 Ba1 Cu1 72.96(3) 1_565 6_576
Cu1 Ba1 Cu1 119.25(4) 6_566 6_576
Cu1 Ba1 Cu1 90.12(4) 1_455 6_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se2 Si1 2.263(3) .
Se2 Cu1 2.4285(17) 6_666
Se2 Cu1 2.539(2) .
Se2 Ba1 3.3232(13) 1_545
Se2 Ba1 3.3508(14) 1_655
Se1 Si1 2.269(3) .
Se1 Cu1 2.4286(18) 3_675
Se1 Cu1 2.5045(17) 6_566
Se1 Ba1 3.2843(16) .
Se1 Ba1 3.3108(18) 3_565
Cu1 Se2 2.4285(17) 6_566
Cu1 Se1 2.4286(18) 2_764
Cu1 Se1 2.5045(17) 6_666
Cu1 Ba1 3.6007(17) 1_545
Cu1 Ba1 3.8382(18) 1_655
Si1 Se2 2.263(3) 5_766
Si1 Se1 2.269(3) 5_766
Ba1 Se1 3.2843(16) 6_676
Ba1 Se1 3.3108(18) 2_664
Ba1 Se1 3.3108(18) 5_666
Ba1 Se2 3.3232(14) 6_566
Ba1 Se2 3.3232(14) 1_565
Ba1 Se2 3.3508(14) 6_576
Ba1 Se2 3.3508(14) 1_455
Ba1 Cu1 3.6007(17) 1_565
Ba1 Cu1 3.6007(17) 6_566
Ba1 Cu1 3.8382(18) 1_455
Ba1 Cu1 3.8382(18) 6_576
