#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:07:39 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041862.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_7041862
loop_
_publ_author_name
'Liu, Peng-Fei'
'Li, Yan-Yan'
'Zheng, Yu-Jun'
'Yu, Ju-Song'
'Duan, Rui-Huan'
'Chen, Hong'
'Lin, Hua'
'Chen, Ling'
'Wu, Li-Ming'
_publ_section_title
;
 Tailored synthesis of nonlinear optical quaternary chalcohalides:
 Ba4Ge3S9Cl2, Ba4Si3Se9Cl2 and Ba4Ge3Se9Cl2.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2715
_journal_page_last               2721
_journal_paper_doi               10.1039/c6dt04294e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'Ba4 Cl2 Ge3 S9'
_chemical_formula_weight         1126.57
_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_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-11 deposited with the CCDC.
2017-01-27 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                   9.8200(4)
_cell_length_b                   9.8200(4)
_cell_length_c                   12.0544(12)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4277
_cell_measurement_theta_min      2.3949
_cell_volume                     1006.70(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_radiation_detector       CCD
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7891
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    13.288
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(12)
_refine_ls_extinction_coef       0.00254(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0072P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0274
_refine_ls_wR_factor_ref         0.0278
_reflns_number_gt                1424
_reflns_number_total             1480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04294e2.cif
_cod_data_source_block           Ba4Ge3S9Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041861--7041863.cif.
;
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7041862
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
Ba1 Ba 0.67101(2) 0.92154(2) 0.02475(2) 0.02027(7) Uani 1 1 d .
Ba2 Ba 0.6667 1.3333 0.20788(3) 0.01497(9) Uani 1 3 d S
Ge1 Ge 0.88408(4) 1.33218(4) -0.14327(3) 0.01275(9) Uani 1 1 d .
S1 S 0.91345(10) 1.33908(10) 0.03490(10) 0.01782(19) Uani 1 1 d .
S2 S 0.74987(10) 1.06989(10) 0.26941(8) 0.0168(2) Uani 1 1 d .
S3 S 0.66524(10) 1.11660(10) -0.20703(9) 0.0172(2) Uani 1 1 d .
Cl1 Cl 0.3333 0.6667 -0.03169(14) 0.0190(4) Uani 1 3 d S
Cl2 Cl 1.0000 1.0000 0.0008(3) 0.0581(10) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
Cl2 Ba1 Cl1 142.21(3) . .
Cl2 Ba1 S2 89.26(6) . .
Cl1 Ba1 S2 119.41(3) . .
Cl2 Ba1 S1 74.959(16) . 2_765
Cl1 Ba1 S1 73.098(16) . 2_765
S2 Ba1 S1 107.75(3) . 2_765
Cl2 Ba1 S3 95.58(5) . .
Cl1 Ba1 S3 87.81(3) . .
S2 Ba1 S3 124.55(2) . .
S1 Ba1 S3 126.87(3) 2_765 .
Cl2 Ba1 S1 143.163(16) . 3_575
Cl1 Ba1 S1 70.943(16) . 3_575
S2 Ba1 S1 79.87(3) . 3_575
S1 Ba1 S1 141.88(2) 2_765 3_575
S3 Ba1 S1 63.96(2) . 3_575
Cl2 Ba1 S2 75.69(6) . 6_654
Cl1 Ba1 S2 72.08(3) . 6_654
S2 Ba1 S2 163.74(3) . 6_654
S1 Ba1 S2 62.80(2) 2_765 6_654
S3 Ba1 S2 64.19(2) . 6_654
S1 Ba1 S2 115.91(2) 3_575 6_654
Cl2 Ba1 S1 71.789(15) . .
Cl1 Ba1 S1 140.585(18) . .
S2 Ba1 S1 64.90(2) . .
S1 Ba1 S1 145.91(2) 2_765 .
S3 Ba1 S1 64.58(2) . .
S1 Ba1 S1 71.72(3) 3_575 .
S2 Ba1 S1 114.63(2) 6_654 .
Cl2 Ba1 Ba2 107.90(3) . .
Cl1 Ba1 Ba2 109.885(14) . .
S2 Ba1 Ba2 43.112(17) . .
S1 Ba1 Ba2 149.35(2) 2_765 .
S3 Ba1 Ba2 83.671(18) . .
S1 Ba1 Ba2 43.301(17) 3_575 .
S2 Ba1 Ba2 147.836(16) 6_654 .
S1 Ba1 Ba2 43.253(16) . .
Cl1 Ba2 S2 76.45(2) 4_675 .
Cl1 Ba2 S2 76.45(2) 4_675 2_775
S2 Ba2 S2 114.688(15) . 2_775
Cl1 Ba2 S2 76.45(2) 4_675 3_575
S2 Ba2 S2 114.688(15) . 3_575
S2 Ba2 S2 114.688(15) 2_775 3_575
Cl1 Ba2 S1 131.04(2) 4_675 .
S2 Ba2 S1 70.24(2) . .
S2 Ba2 S1 85.91(2) 2_775 .
S2 Ba2 S1 150.55(3) 3_575 .
Cl1 Ba2 S1 131.04(2) 4_675 3_575
S2 Ba2 S1 85.91(2) . 3_575
S2 Ba2 S1 150.55(3) 2_775 3_575
S2 Ba2 S1 70.24(2) 3_575 3_575
S1 Ba2 S1 81.57(3) . 3_575
Cl1 Ba2 S1 131.04(2) 4_675 2_775
S2 Ba2 S1 150.55(3) . 2_775
S2 Ba2 S1 70.24(2) 2_775 2_775
S2 Ba2 S1 85.91(2) 3_575 2_775
S1 Ba2 S1 81.57(3) . 2_775
S1 Ba2 S1 81.57(3) 3_575 2_775
Cl1 Ba2 Ba1 118.504(6) 4_675 .
S2 Ba2 Ba1 43.829(19) . .
S2 Ba2 Ba1 133.784(17) 2_775 .
S2 Ba2 Ba1 111.398(16) 3_575 .
S1 Ba2 Ba1 50.340(16) . .
S1 Ba2 Ba1 49.367(16) 3_575 .
S1 Ba2 Ba1 110.46(2) 2_775 .
Cl1 Ba2 Ba1 118.504(6) 4_675 2_775
S2 Ba2 Ba1 111.398(16) . 2_775
S2 Ba2 Ba1 43.829(19) 2_775 2_775
S2 Ba2 Ba1 133.784(17) 3_575 2_775
S1 Ba2 Ba1 49.367(16) . 2_775
S1 Ba2 Ba1 110.46(2) 3_575 2_775
S1 Ba2 Ba1 50.340(16) 2_775 2_775
Ba1 Ba2 Ba1 99.114(8) . 2_775
Cl1 Ba2 Ba1 118.504(6) 4_675 3_575
S2 Ba2 Ba1 133.784(17) . 3_575
S2 Ba2 Ba1 111.398(16) 2_775 3_575
S2 Ba2 Ba1 43.829(19) 3_575 3_575
S1 Ba2 Ba1 110.46(2) . 3_575
S1 Ba2 Ba1 50.340(16) 3_575 3_575
S1 Ba2 Ba1 49.367(16) 2_775 3_575
Ba1 Ba2 Ba1 99.114(8) . 3_575
Ba1 Ba2 Ba1 99.114(8) 2_775 3_575
S2 Ge1 S1 112.47(4) 5_564 .
S2 Ge1 S3 102.45(4) 5_564 .
S1 Ge1 S3 114.52(4) . .
S2 Ge1 S3 106.59(4) 5_564 2_775
S1 Ge1 S3 111.76(4) . 2_775
S3 Ge1 S3 108.38(5) . 2_775
Ge1 S1 Ba2 124.23(4) . .
Ge1 S1 Ba1 94.63(3) . 3_675
Ba2 S1 Ba1 140.98(4) . 3_675
Ge1 S1 Ba1 88.80(3) . 2_775
Ba2 S1 Ba1 87.33(2) . 2_775
Ba1 S1 Ba1 97.83(2) 3_675 2_775
Ge1 S1 Ba1 85.88(3) . .
Ba2 S1 Ba1 86.41(2) . .
Ba1 S1 Ba1 93.78(2) 3_675 .
Ba1 S1 Ba1 167.58(3) 2_775 .
Ge1 S2 Ba2 108.26(3) 6_655 .
Ge1 S2 Ba1 98.82(3) 6_655 .
Ba2 S2 Ba1 93.06(3) . .
Ge1 S2 Ba1 90.09(3) 6_655 5_565
Ba2 S2 Ba1 92.70(2) . 5_565
Ba1 S2 Ba1 167.30(3) . 5_565
Ge1 S3 Ge1 109.84(4) . 3_575
Ge1 S3 Ba1 88.42(3) . .
Ge1 S3 Ba1 90.02(3) 3_575 .
Ba1 Cl1 Ba1 115.24(2) 2_665 .
Ba1 Cl1 Ba1 115.24(2) 2_665 3_565
Ba1 Cl1 Ba1 115.24(2) . 3_565
Ba1 Cl1 Ba2 102.80(3) 2_665 4_674
Ba1 Cl1 Ba2 102.80(3) . 4_674
Ba1 Cl1 Ba2 102.80(3) 3_565 4_674
Ba1 Cl2 Ba1 119.05(2) 3_675 2_765
Ba1 Cl2 Ba1 119.05(2) 3_675 .
Ba1 Cl2 Ba1 119.05(2) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Cl2 2.9369(4) .
Ba1 Cl1 3.0697(4) .
Ba1 S2 3.2082(11) .
Ba1 S1 3.3629(9) 2_765
Ba1 S3 3.4040(11) .
Ba1 S1 3.5145(9) 3_575
Ba1 S2 3.5315(11) 6_654
Ba1 S1 3.5684(9) .
Ba1 Ba2 4.6261(3) .
Ba2 Cl1 3.1393(17) 4_675
Ba2 S2 3.1661(9) .
Ba2 S2 3.1661(9) 2_775
Ba2 S2 3.1661(9) 3_575
Ba2 S1 3.1761(10) .
Ba2 S1 3.1761(10) 3_575
Ba2 S1 3.1761(10) 2_775
Ba2 Ba1 4.6261(3) 2_775
Ba2 Ba1 4.6261(3) 3_575
Ge1 S2 2.1609(9) 5_564
Ge1 S1 2.1636(12) .
Ge1 S3 2.2674(10) .
Ge1 S3 2.2635(10) 2_775
S1 Ba1 3.3629(9) 3_675
S1 Ba1 3.5145(9) 2_775
S2 Ge1 2.1609(9) 6_655
S2 Ba1 3.5315(11) 5_565
S3 Ge1 2.2635(10) 3_575
Cl1 Ba1 3.0697(4) 2_665
Cl1 Ba1 3.0697(4) 3_565
Cl1 Ba2 3.1393(17) 4_674
Cl2 Ba1 2.9369(4) 3_675
Cl2 Ba1 2.9369(4) 2_765
