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#$Date: 2021-03-30 11:48:32 +0300 (Tue, 30 Mar 2021) $
#$Revision: 263437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561357.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_1561357
loop_
_publ_author_name
'Markovski, Mishel R.'
'Siidra, Oleg I.'
'Kayukov, Roman A.'
'Nazarchuk, Evgeni W.'
_publ_section_title
;
 Porous layered and open-framework mixed-valence copper tellurites
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              215
_journal_page_last               220
_journal_paper_doi               10.1016/j.jssc.2016.08.028
_journal_volume                  243
_journal_year                    2016
_chemical_formula_sum            'Cl1.5 Cu1.5 O1.5 Te0.5'
_chemical_formula_weight         236.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.674(6)
_cell_angle_beta                 75.611(6)
_cell_angle_gamma                80.849(6)
_cell_formula_units_Z            4
_cell_length_a                   6.2477(17)
_cell_length_b                   6.2509(17)
_cell_length_c                   9.408(3)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.927
_cell_measurement_theta_min      2.253
_cell_volume                     348.47(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.650
_diffrn_measurement_device_type  'Bruker APEX 2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.650
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3291
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.650
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.927
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    14.251
_exptl_crystal_density_diffrn    4.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_refine_diff_density_max         2.658
_refine_diff_density_min         -4.404
_refine_diff_density_rms         0.380
_refine_ls_extinction_coef       0.0067(17)
_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   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0430
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1982
_reflns_number_total             2301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2016-243-215.cif
_cod_data_source_block           Cu+Cl3(Cu2+2(TeO3))
_cod_original_cell_volume        348.48(17)
_cod_original_formula_sum        'Cl1.50 Cu1.50 O1.50 Te0.50'
_cod_database_code               1561357
_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'
'-x, -y, -z'
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
Te1 Te 0.23287(5) 0.37890(5) 0.79307(4) 0.01033(12) Uani 1 1 d . . . . .
Cu1 Cu 0.02767(11) 0.88862(10) 0.86317(8) 0.01332(17) Uani 1 1 d . . . . .
Cu2 Cu -0.31809(11) 0.55052(10) 0.85980(8) 0.01336(16) Uani 1 1 d . . . . .
Cu3 Cu -0.1881(2) 1.14723(19) 0.59232(12) 0.0485(3) Uani 1 1 d . . . . .
Cl1 Cl -0.3857(2) 0.9873(2) 0.81501(17) 0.0213(3) Uani 1 1 d . . . . .
Cl2 Cl 0.2049(3) 0.9748(2) 0.62079(17) 0.0228(3) Uani 1 1 d . . . . .
Cl3 Cl -0.2716(3) 0.5119(2) 0.61702(17) 0.0228(3) Uani 1 1 d . . . . .
O1 O -0.0108(6) 0.5997(6) 0.8339(5) 0.0141(8) Uani 1 1 d . . . . .
O2 O 0.0704(6) 0.1639(6) 0.9182(4) 0.0145(8) Uani 1 1 d . . . . .
O3 O 0.3778(6) 0.4725(6) 0.9204(5) 0.0144(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
O3 Te1 O2 102.55(18) . .
O3 Te1 O1 91.87(16) . .
O2 Te1 O1 91.88(17) . .
O1 Cu1 O2 172.64(18) . 1_565
O1 Cu1 O2 94.57(16) . 2_567
O2 Cu1 O2 78.70(18) 1_565 2_567
O1 Cu1 Cl2 93.18(13) . .
O2 Cu1 Cl2 92.98(13) 1_565 .
O2 Cu1 Cl2 167.79(13) 2_567 .
O1 Cu1 Cl1 82.71(11) . .
O2 Cu1 Cl1 100.76(12) 1_565 .
O2 Cu1 Cl1 95.36(12) 2_567 .
Cl2 Cu1 Cl1 94.97(6) . .
O1 Cu1 Cu1 133.47(13) . 2_577
O2 Cu1 Cu1 39.74(12) 1_565 2_577
O2 Cu1 Cu1 38.96(10) 2_567 2_577
Cl2 Cu1 Cu1 132.10(5) . 2_577
Cl1 Cu1 Cu1 100.41(4) . 2_577
O1 Cu2 O3 169.72(18) . 1_455
O1 Cu2 O3 93.09(16) . 2_567
O3 Cu2 O3 77.81(17) 1_455 2_567
O1 Cu2 Cl3 93.00(13) . .
O3 Cu2 Cl3 95.25(12) 1_455 .
O3 Cu2 Cl3 168.97(12) 2_567 .
O1 Cu2 Cl1 82.93(11) . .
O3 Cu2 Cl1 102.51(12) 1_455 .
O3 Cu2 Cl1 95.52(11) 2_567 .
Cl3 Cu2 Cl1 94.35(6) . .
Cl2 Cu3 Cl3 120.21(8) 2_576 1_565
Cl2 Cu3 Cl1 118.41(8) 2_576 .
Cl3 Cu3 Cl1 102.19(6) 1_565 .
Cl2 Cu3 Cl2 101.38(6) 2_576 .
Cl3 Cu3 Cl2 115.34(8) 1_565 .
Cl1 Cu3 Cl2 97.56(7) . .
Cu3 Cl1 Cu2 115.42(6) . .
Cu3 Cl1 Cu1 80.84(6) . .
Cu2 Cl1 Cu1 74.87(4) . .
Cu3 Cl2 Cu1 132.11(8) 2_576 .
Cu3 Cl2 Cu3 78.62(6) 2_576 .
Cu1 Cl2 Cu3 83.68(6) . .
Cu2 Cl3 Cu3 108.39(8) . 1_545
Te1 O1 Cu1 122.1(2) . .
Te1 O1 Cu2 123.06(19) . .
Cu1 O1 Cu2 114.79(16) . .
Te1 O2 Cu1 125.7(2) . 1_545
Te1 O2 Cu1 131.19(19) . 2_567
Cu1 O2 Cu1 101.30(18) 1_545 2_567
Te1 O3 Cu2 123.8(2) . 1_655
Te1 O3 Cu2 132.3(2) . 2_567
Cu2 O3 Cu2 102.19(17) 1_655 2_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O3 1.880(4) .
Te1 O2 1.884(4) .
Te1 O1 1.893(3) .
Cu1 O1 1.931(4) .
Cu1 O2 1.951(3) 1_565
Cu1 O2 1.983(4) 2_567
Cu1 Cl2 2.2919(18) .
Cu1 Cl1 2.6911(17) .
Cu1 Cu1 3.0420(14) 2_577
Cu2 O1 1.942(4) .
Cu2 O3 1.959(4) 1_455
Cu2 O3 1.993(4) 2_567
Cu2 Cl3 2.2775(17) .
Cu2 Cl1 2.6758(17) .
Cu3 Cl2 2.2886(17) 2_576
Cu3 Cl3 2.2925(19) 1_565
Cu3 Cl1 2.311(2) .
Cu3 Cl2 2.579(2) .
Cl2 Cu3 2.2886(18) 2_576
Cl3 Cu3 2.2925(19) 1_545
O2 Cu1 1.951(3) 1_545
O2 Cu1 1.983(4) 2_567
O3 Cu2 1.959(4) 1_655
O3 Cu2 1.993(4) 2_567
