Porous layered and open-framework mixed-valence copper tellurites
Markovski, Mishel R.; Siidra, Oleg I.; Kayukov, Roman A.; Nazarchuk, Evgeni W.; Journal of Solid State Chemistry 243 (2016) 215–220; doi:10.1016/j.jssc.2016.08.028

data_1561357
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0807P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              79283
_shelx_hkl_checksum              71277