Three zinc iodide complexes based on phosphane ligands: syntheses, structures, optical properties and TD‒DFT calculations
Chen, Di; Wang, Qiu-Hua; Chai, Wen-Xiang; Song, Li; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002607

data_2021035
_publ_section_title
;
 Three zinc iodide complexes based on phosphane ligands: syntheses,
 structures, optical properties and TD--DFT calculations
;
_journal_coeditor_code           QS3069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002607
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn I2 (C21 H21 P2)2]'
_chemical_formula_moiety         'C42 H42 I2 P2 Zn'
_chemical_formula_sum            'C42 H42 I2 P2 Zn'
_chemical_formula_weight         927.86
_chemical_name_systematic
;
Diiodidobis[tris(4-methylphenyl)phosphane-\k<i>P</i>]zinc(II)
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'F -2d 2'
_space_group_name_H-M_alt        'F 2 d d'
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
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;
CrysAlis PRO (Agilent, 2011)
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CrysAlis PRO (Agilent, 2011)
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CrysAlis PRO (Agilent, 2011)
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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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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -46
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(CrysAlis PRO; Agilent, 2011)
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Flack <i>x</i> determined using 1057 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.024(15)
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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