Synthesis and Structure of a CuI3S Cluster Unsupported by Other Bridging Ligands
Zhai, Junjie; Hopkins, Michael D.; Hillhouse, Gregory L.; Organometallics 34 (2015) 4637–; doi:10.1021/acs.organomet.5b00421

data_4086080
_publ_section_title
;
 Synthesis and Structure of a CuI3S Cluster Unsupported by Other Bridging
 Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4637
_journal_paper_doi               10.1021/acs.organomet.5b00421
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C57 H81 Cu2 N4 S Si, B F4, 2(C4 H8 O)'
_chemical_formula_sum            'C65 H97 B Cu2 F4 N4 O2 S Si'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_cell_angle_beta                 72.58(3)
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_cell_length_b                   17.032(3)
_cell_length_c                   17.120(3)
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.97
_cell_measurement_theta_min      2.41
_cell_volume                     3209.1(12)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'
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_computing_molecular_graphics
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565

Mercury: visualization and analysis of crystal structures
C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, 
R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006 
;
_computing_publication_material  'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'
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_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
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_diffrn_reflns_Laue_measured_fraction_full 0.994
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_refine_ls_extinction_coef       noref
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0534P)^2^+0.4050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6079
_reflns_number_total             11571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00421_si_002.cif
_cod_data_source_block           3[BF4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086078--4086080.cif.
;
_cod_original_cell_volume        3209.1(14)
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_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              96918
_shelx_hkl_checksum              76422