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_4086079
_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         '4(C30 H45 Cu N2 S Si), C7 H7'
_chemical_formula_sum            'C127 H187 Cu4 N8 S4 Si4'
_chemical_formula_weight         2320.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_cell_length_b                   18.428(4)
_cell_length_c                   18.624(4)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.25
_cell_volume                     3159.2(13)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_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)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.149
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_refine_ls_extinction_coef       noref
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_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0938P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7481
_reflns_number_total             11354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00421_si_002.cif
_cod_data_source_block           2
_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        3159.3(13)
_cod_database_code               4086079
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.854
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_shelx_res_checksum              76802
_shelx_hkl_checksum              72515