Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP~2~S-containing cuprous complexes
Liang, Yu; Wang, Jian-Teng; Song, Li; Dai, Ding-Qiu; Wang, You-Yu; Chai, Wen-Xiang; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621005696

data_2022388
_publ_section_title
;
 Structural, spectroscopic and DFT theoretical studies of phosphorescent
 CuIP~2~S-containing cuprous complexes
;
_journal_coeditor_code           ZO3011
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621005696
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu I (C7 H6 N2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H36 Cu I N2 P2 S'
_chemical_formula_sum            'C43 H36 Cu I N2 P2 S'
_chemical_formula_weight         865.18
_chemical_name_systematic
(2,3-Dihydrobenzimidazole-2-thione-\k<i>S</i>)iodidobis(triphenylphosphane-\k<i>P</i>)copper(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   44.0539(12)
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_cell_measurement_temperature    170(2)
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
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;
APEX2 (Bruker, 2016)
;
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;
SAINT (Bruker, 2016)
;
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;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -56
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_min         2.252
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
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_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+4.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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