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_2021036
_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 (C25 H22 O2 P2)3] [Zn I4]'
_chemical_formula_moiety         'C75 H66 O6 P6 Zn 2+, I4 Zn 2-'
_chemical_formula_sum            'C75 H66 I4 O6 P6 Zn2'
_chemical_formula_weight         1887.43
_chemical_name_systematic
;
[Bis(diphenylphosphoryl)methane-\k^2^<i>O</i>,<i>O</i>']zinc(II)
tetraiodidozinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
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_cell_length_c                   24.9714(10)
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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_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
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;
(CrysAlis PRO; Agilent, 2011)
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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