Layered Cu7(TeO3)2(SO4)2(OH)6 with Diluted Kagomé Net Containing Frustrated Corner-Sharing Triangles.
Guo, Wen-Bin; Tang, Ying-Ying; Wang, Junfeng; He, Zhangzhen; Inorganic chemistry 56 (2017) 1830–1834; doi:10.1021/acs.inorgchem.6b02209

data_4345367
_publ_section_title
;
 Layered Cu7(TeO3)2(SO4)2(OH)6 with Diluted Kagom\'e Net Containing
 Frustrated Corner-Sharing Triangles.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1830
_journal_page_last               1834
_journal_paper_doi               10.1021/acs.inorgchem.6b02209
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cu7 H6 O20 S2 Te2'
_chemical_formula_weight         1090.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.154(19)
_cell_angle_beta                 75.92(3)
_cell_angle_gamma                84.21(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3742(8)
_cell_length_b                   7.6229(9)
_cell_length_c                   7.6438(8)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8069
_cell_measurement_theta_min      2.7668
_cell_volume                     402.52(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4366
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    12.993
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         2.401
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      2.133
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                1563
_reflns_number_total             1818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02209_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        402.51(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345367