Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by clickable hybrid [N,S] ligands
Bai, Shi-Qiang; Jiang, Lu; Tan, Ai Lin; Yeo, Sing Chen; Young, David James; Andy Hor, T. S.; Inorganic Chemistry Frontiers 2 (2015) 1011–; doi:10.1039/C5QI00030K

data_4348899
_publ_section_title
;
 Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by
 clickable hybrid [N,S] ligands
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1011
_journal_paper_doi               10.1039/C5QI00030K
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Cu2 I2 N4 S'
_chemical_formula_weight         677.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.4810(17)
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_cell_angle_gamma                60.2080(13)
_cell_formula_units_Z            2
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_cell_volume                     949.09(9)
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
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_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23795
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_coefficient_mu    5.610
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_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+1.7246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
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_reflns_number_total             4709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00030k1.cif
_cod_data_source_block           D650A
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348899
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.604
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelxl_version_number           2013-3
_shelx_res_checksum              87513
_shelx_hkl_checksum              78579