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#$Date: 2021-04-01 11:34:01 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561410.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_1561410
loop_
_publ_author_name
'Yin, Wenlong'
'Iyer, Abishek K.'
'Li, Chao'
'Lin, Xinsong'
'Yao, Jiyong'
'Mar, Arthur'
_publ_section_title
;
 Noncentrosymmetric selenide Ba4Ga4GeSe12: Synthesis, structure, and
 optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              131
_journal_page_last               136
_journal_paper_doi               10.1016/j.jssc.2016.06.004
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'C11 H3 Cu N0 O5.5'
_chemical_formula_weight         286.67
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.5080(17)
_cell_length_b                   18.5080(17)
_cell_length_c                   38.802(4)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.758
_cell_measurement_theta_min      4.390
_cell_volume                     11510.8(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2123
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.138
_diffrn_reflns_theta_min         1.375
_exptl_absorpt_coefficient_mu    0.858
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0613
_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)+(0.0987P)²+37.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1767
_reflns_number_total             2795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2016-241-152.cif
_cod_data_source_block           11_sq
_cod_original_cell_volume        11511(2)
_cod_original_formula_sum        'C11 H3 Cu N0 O5.50'
_cod_database_code               1561410
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.28569(4) -0.14284(2) -0.13913(2) 0.0385(3) Uani 1 2 d S T P . .
O1C O -0.2107(13) -0.2393(13) -0.3808(5) 0.103(6) Uani 0.25 1 d . . P . .
C1B C -0.1829(7) -0.2723(9) -0.3219(3) 0.074(3) Uani 0.5 1 d . . P . .
O1 O -0.2234(2) -0.1852(2) -0.16388(9) 0.0613(10) Uani 1 1 d . . . . .
O1B O -0.2096(4) -0.1048(2) -0.09300(17) 0.101(2) Uani 1 2 d S T P . .
O2 O -0.3043(2) -0.2254(2) -0.21150(9) 0.0592(9) Uani 1 1 d . . . . .
C2C C -0.1970(9) -0.2984(10) -0.3569(3) 0.091(4) Uani 0.5 1 d . . P . .
C1 C -0.1822(3) -0.2361(3) -0.21147(13) 0.0489(11) Uani 1 1 d . . . . .
C2 C -0.2416(3) -0.2150(3) -0.19422(14) 0.0501(12) Uani 1 1 d . . . . .
C2B C -0.1544(3) -0.3089(6) -0.2988(2) 0.068(2) Uani 1 2 d S T P . .
C3 C -0.1972(3) -0.2654(3) -0.24478(14) 0.0610(14) Uani 1 1 d . . . . .
H3 H -0.2458 -0.2751 -0.2559 0.073 Uiso 1 1 calc R U . . .
C3B C -0.1103(2) -0.2206(4) -0.19469(19) 0.0526(17) Uani 1 2 d S T P . .
H3B H -0.1000 -0.2000 -0.1723 0.063 Uiso 1 2 calc R U P . .
C5 C -0.1403(3) -0.2807(5) -0.2619(2) 0.064(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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Cu1 O1 88.9(2) 23 .
O1 Cu1 O2 90.43(17) 23 31_444
O1 Cu1 O2 169.07(14) . 31_444
O1 Cu1 O2 169.07(14) 23 17_444
O1 Cu1 O2 90.43(17) . 17_444
O2 Cu1 O2 88.1(2) 31_444 17_444
O1 Cu1 O1B 96.86(18) 23 .
O1 Cu1 O1B 96.86(17) . .
O2 Cu1 O1B 94.05(18) 31_444 .
O2 Cu1 O1B 94.05(18) 17_444 .
O1 Cu1 Cu1 84.04(10) 23 31_444
O1 Cu1 Cu1 84.04(10) . 31_444
O2 Cu1 Cu1 85.04(10) 31_444 31_444
O2 Cu1 Cu1 85.04(10) 17_444 31_444
O1B Cu1 Cu1 178.7(2) . 31_444
C2B C1B C2C 120.4(11) . .
C2B C1B C2C 53.8(8) . 12_444
C2C C1B C2C 90.0(12) . 12_444
C2B C1B C1B 51.1(6) . 24
C2C C1B C1B 90.8(7) . 24
C2C C1B C1B 90.7(6) 12_444 24
C2 O1 Cu1 123.5(3) . .
C2 O2 Cu1 122.0(3) . 31_444
C2B C2C C1B 119.5(12) 25_444 .
C2B C2C O1C 125.1(13) 25_444 .
C1B C2C O1C 113.5(14) . .
C2B C2C C1B 54.4(7) 25_444 12_444
C1B C2C C1B 90.0(12) . 12_444
O1C C2C C1B 140.1(13) . 12_444
C2B C2C C2C 49.7(6) 25_444 24
C1B C2C C2C 89.2(7) . 24
O1C C2C C2C 121.1(10) . 24
C1B C2C C2C 89.3(6) 12_444 24
C3 C1 C3B 120.6(5) . .
C3 C1 C2 119.6(4) . .
C3B C1 C2 119.6(5) . .
O2 C2 O1 125.3(4) . .
O2 C2 C1 117.4(4) . .
O1 C2 C1 117.2(4) . .
C2C C2B C2C 80.7(12) 25_444 12_444
C2C C2B C1B 71.8(9) 25_444 24
C2C C2B C1B 120.1(9) 12_444 24
C2C C2B C1B 120.1(9) 25_444 .
C2C C2B C1B 71.8(9) 12_444 .
C1B C2B C1B 77.8(11) 24 .
C2C C2B C5 120.3(8) 25_444 .
C2C C2B C5 120.3(8) 12_444 .
C1B C2B C5 119.6(7) 24 .
C1B C2B C5 119.6(7) . .
C1 C3 C5 120.4(5) . .
C1 C3 H3 119.8 . .
C5 C3 H3 119.8 . .
C1 C3B C1 119.2(7) . 24
C1 C3B H3B 120.4 . .
C1 C3B H3B 120.4 24 .
C3 C5 C3 118.7(7) . 24
C3 C5 C2B 120.6(3) . .
C3 C5 C2B 120.6(3) 24 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.941(3) 23
Cu1 O1 1.941(3) .
Cu1 O2 1.948(3) 31_444
Cu1 O2 1.948(3) 17_444
Cu1 O1B 2.166(6) .
Cu1 Cu1 2.6268(14) 31_444
O1C C2C 1.55(2) .
C1B C2B 1.376(14) .
C1B C2C 1.420(16) .
C1B C2C 1.61(2) 12_444
C1B C1B 1.73(2) 24
O1 C2 1.272(6) .
O2 C2 1.269(5) .
O2 Cu1 1.948(3) 31_444
C2C C2B 1.367(15) 25_444
C2C C1B 1.61(2) 12_444
C2C C2C 1.77(3) 24
C1 C3 1.376(7) .
C1 C3B 1.377(6) .
C1 C2 1.496(6) .
C2B C2C 1.367(15) 25_444
C2B C2C 1.367(15) 12_444
C2B C1B 1.376(14) 24
C2B C5 1.504(11) .
C3 C5 1.387(6) .
C3 H3 0.9300 .
C3B C1 1.377(6) 24
C3B H3B 0.9300 .
C5 C3 1.387(6) 24
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2B C1B C2C C2B -3(2) . . . 25_444
C2C C1B C2C C2B -49.4(17) 12_444 . . 25_444
C1B C1B C2C C2B 41.3(13) 24 . . 25_444
C2B C1B C2C O1C -167.8(13) . . . .
C2C C1B C2C O1C 145.4(11) 12_444 . . .
C1B C1B C2C O1C -123.9(13) 24 . . .
C2B C1B C2C C1B 45.4(15) . . . 12_444
C2C C1B C2C C1B -1.4(12) 12_444 . . 12_444
C1B C1B C2C C1B 89.3(6) 24 . . 12_444
C2B C1B C2C C2C -43.9(11) . . . 24
C2C C1B C2C C2C -90.7(6) 12_444 . . 24
C1B C1B C2C C2C -0.002(3) 24 . . 24
Cu1 O2 C2 O1 3.3(7) 31_444 . . .
Cu1 O2 C2 C1 -173.8(3) 31_444 . . .
Cu1 O1 C2 O2 -4.0(7) . . . .
Cu1 O1 C2 C1 173.1(3) . . . .
C3 C1 C2 O2 -0.1(7) . . . .
C3B C1 C2 O2 175.6(5) . . . .
C3 C1 C2 O1 -177.5(5) . . . .
C3B C1 C2 O1 -1.8(7) . . . .
C2C C1B C2B C2C 3(2) . . . 25_444
C2C C1B C2B C2C 67.2(13) 12_444 . . 25_444
C1B C1B C2B C2C -60.4(9) 24 . . 25_444
C2C C1B C2B C2C -64.5(13) . . . 12_444
C1B C1B C2B C2C -127.6(8) 24 . . 12_444
C2C C1B C2B C1B 63.1(16) . . . 24
C2C C1B C2B C1B 127.6(8) 12_444 . . 24
C2C C1B C2B C5 -179.6(11) . . . .
C2C C1B C2B C5 -115.1(9) 12_444 . . .
C1B C1B C2B C5 117.3(10) 24 . . .
C3B C1 C3 C5 0.6(10) . . . .
C2 C1 C3 C5 176.3(6) . . . .
C3 C1 C3B C1 -0.9(10) . . . 24
C2 C1 C3B C1 -176.6(4) . . . 24
C1 C3 C5 C3 -0.2(12) . . . 24
C1 C3 C5 C2B -177.1(7) . . . .
C2C C2B C5 C3 -140.2(10) 25_444 . . .
C2C C2B C5 C3 -43.1(13) 12_444 . . .
C1B C2B C5 C3 134.6(9) 24 . . .
C1B C2B C5 C3 42.1(13) . . . .
C2C C2B C5 C3 43.1(13) 25_444 . . 24
C2C C2B C5 C3 140.2(10) 12_444 . . 24
C1B C2B C5 C3 -42.1(13) 24 . . 24
C1B C2B C5 C3 -134.6(9) . . . 24
