A novel copper-rich open-framework chalcogenide constructed from octahedral Cu4Se6 and icosahedral Cu8Se13 nanoclusters.
Yang, Huajun; Wang, Le; Hu, Dandan; Lin, Jian; Luo, Li; Wang, Hongxiang; Wu, Tao; Chemical communications (Cambridge, England) 52 (2016) 4140–4143; doi:10.1039/c6cc00183a

data_7118678
_publ_section_title
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 A novel copper-rich open-framework chalcogenide constructed from
 octahedral Cu4Se6 and icosahedral Cu8Se13 nanoclusters.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4140
_journal_page_last               4143
_journal_paper_doi               10.1039/c6cc00183a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C48 Cu16 Se31 Sn6'
_chemical_formula_weight         4753.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k22l9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-17 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7015(12)
_cell_length_b                   21.7015(12)
_cell_length_c                   21.7015(12)
_cell_measurement_temperature    223(2)
_cell_volume                     10220.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28182
_diffrn_reflns_theta_full        22.86
_diffrn_reflns_theta_max         22.86
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    15.753
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+693.6993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                1737
_reflns_number_total             2331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00183a2.cif
_cod_data_source_block           CuSnSe-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118678.cif.
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7118678