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_1561358
_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            'Cl1.23 Cu1.9 O2.33 Te0.67'
_chemical_formula_weight         286.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.2877(7)
_cell_length_b                   21.0328(16)
_cell_length_c                   6.4213(5)
_cell_measurement_reflns_used    1050
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.546
_cell_measurement_theta_min      1.936
_cell_volume                     1254.38(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker Apex 2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3924
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    14.854
_exptl_crystal_density_diffrn    4.557
_exptl_crystal_description       prism
_exptl_crystal_F_000             1553
_refine_diff_density_max         2.702
_refine_diff_density_min         -3.293
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0788P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                860
_reflns_number_total             1372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-243-215.cif
_cod_data_source_block           Cu2+4O(TeO3)2
_cod_original_formula_sum        'Cl1.23 Cu1.90 O2.33 Te0.67'
_cod_database_code               1561358
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96702
_shelx_hkl_checksum              20806