#------------------------------------------------------------------------------
#$Date: 2018-02-24 09:20:29 +0200 (Sat, 24 Feb 2018) $
#$Revision: 206643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/10/2021034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021034
loop_
_publ_author_name
'Chen, Di'
'Wang, Qiu-Hua'
'Chai, Wen-Xiang'
'Song, Li'
_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 (C18 H15 P2)2]'
_chemical_formula_moiety         'C36 H30 I2 P2 Zn'
_chemical_formula_sum            'C36 H30 I2 P2 Zn'
_chemical_formula_weight         843.71
_chemical_name_systematic
;
Diiodidobis(triphenylphosphane-κP)zinc(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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.052(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3126(15)
_cell_length_b                   10.2713(6)
_cell_length_c                   18.1414(12)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4590
_cell_measurement_theta_min      2.9467
_cell_volume                     3335.4(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15302
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+0.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4760
_reflns_number_total             6542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3069sup1.cif
_cod_data_source_block           1
_cod_database_code               2021034
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
I I1 0.39402(2) 0.72852(3) 0.10790(2) 0.05347(11) Uani d 1
I I2 0.16298(2) 0.79329(4) 0.06862(2) 0.07439(14) Uani d 1
Zn Zn1 0.26323(3) 0.62829(5) 0.06832(2) 0.04029(13) Uani d 1
P P1 0.22582(6) 0.53012(10) -0.06754(5) 0.0354(2) Uani d 1
P P2 0.27837(6) 0.44666(10) 0.16199(5) 0.0340(2) Uani d 1
C C1 0.1549(2) 0.6246(4) -0.1438(2) 0.0358(9) Uani d 1
C C2 0.0930(2) 0.5681(4) -0.2011(2) 0.0461(11) Uani d 1
H H2 0.0840 0.4795 -0.1987 0.055 Uiso calc 1
C C3 0.0447(3) 0.6426(5) -0.2615(3) 0.0603(13) Uani d 1
H H3 0.0026 0.6044 -0.2991 0.072 Uiso calc 1
C C4 0.0580(3) 0.7722(5) -0.2670(3) 0.0634(14) Uani d 1
H H4 0.0259 0.8211 -0.3092 0.076 Uiso calc 1
C C5 0.1186(3) 0.8301(5) -0.2106(3) 0.0613(14) Uani d 1
H H5 0.1275 0.9184 -0.2140 0.074 Uiso calc 1
C C6 0.1665(3) 0.7571(4) -0.1483(2) 0.0510(12) Uani d 1
H H6 0.2068 0.7971 -0.1092 0.061 Uiso calc 1
C C7 0.2992(2) 0.5103(4) -0.1066(2) 0.0373(9) Uani d 1
C C8 0.3680(2) 0.4613(4) -0.0568(2) 0.0483(11) Uani d 1
H H8 0.3770 0.4441 -0.0037 0.058 Uiso calc 1
C C9 0.4228(3) 0.4382(5) -0.0865(3) 0.0623(13) Uani d 1
H H9 0.4685 0.4043 -0.0533 0.075 Uiso calc 1
C C10 0.4107(3) 0.4647(5) -0.1646(3) 0.0604(13) Uani d 1
H H10 0.4481 0.4478 -0.1839 0.073 Uiso calc 1
C C11 0.3438(3) 0.5157(5) -0.2141(3) 0.0561(12) Uani d 1
H H11 0.3362 0.5357 -0.2666 0.067 Uiso calc 1
C C12 0.2881(2) 0.5370(4) -0.1854(2) 0.0442(10) Uani d 1
H H12 0.2423 0.5698 -0.2193 0.053 Uiso calc 1
C C13 0.1861(2) 0.3685(4) -0.0735(2) 0.0395(10) Uani d 1
C C14 0.1290(2) 0.3496(5) -0.0465(2) 0.0505(11) Uani d 1
H H14 0.1090 0.4206 -0.0295 0.061 Uiso calc 1
C C15 0.1012(3) 0.2258(6) -0.0444(3) 0.0702(17) Uani d 1
H H15 0.0623 0.2138 -0.0266 0.084 Uiso calc 1
C C16 0.1314(4) 0.1212(6) -0.0687(3) 0.0762(19) Uani d 1
H H16 0.1138 0.0378 -0.0659 0.091 Uiso calc 1
C C17 0.1865(4) 0.1382(5) -0.0967(3) 0.0727(16) Uani d 1
H H17 0.2058 0.0665 -0.1139 0.087 Uiso calc 1
C C18 0.2145(3) 0.2610(4) -0.1001(2) 0.0546(12) Uani d 1
H H18 0.2520 0.2720 -0.1200 0.066 Uiso calc 1
C C19 0.3258(2) 0.4893(4) 0.26646(19) 0.0334(9) Uani d 1
C C20 0.3294(2) 0.6156(4) 0.2913(2) 0.0432(10) Uani d 1
H H20 0.3083 0.6813 0.2544 0.052 Uiso calc 1
C C21 0.3645(3) 0.6467(4) 0.3715(2) 0.0511(12) Uani d 1
H H21 0.3665 0.7329 0.3879 0.061 Uiso calc 1
C C22 0.3960(3) 0.5509(5) 0.4263(2) 0.0504(12) Uani d 1
H H22 0.4192 0.5718 0.4798 0.060 Uiso calc 1
C C23 0.3932(3) 0.4246(4) 0.4021(2) 0.0530(12) Uani d 1
H H23 0.4155 0.3597 0.4393 0.064 Uiso calc 1
C C24 0.3578(3) 0.3923(4) 0.3230(2) 0.0494(11) Uani d 1
H H24 0.3551 0.3057 0.3072 0.059 Uiso calc 1
C C25 0.3385(2) 0.3231(4) 0.14602(19) 0.0332(9) Uani d 1
C C26 0.4152(2) 0.3411(4) 0.1777(2) 0.0462(10) Uani d 1
H H26 0.4351 0.4154 0.2073 0.055 Uiso calc 1
C C27 0.4625(3) 0.2500(5) 0.1657(3) 0.0595(13) Uani d 1
H H27 0.5139 0.2632 0.1873 0.071 Uiso calc 1
C C28 0.4337(3) 0.1400(5) 0.1220(3) 0.0605(13) Uani d 1
H H28 0.4657 0.0773 0.1154 0.073 Uiso calc 1
C C29 0.3580(3) 0.1225(4) 0.0881(2) 0.0557(13) Uani d 1
H H29 0.3386 0.0488 0.0576 0.067 Uiso calc 1
C C30 0.3104(3) 0.2137(4) 0.0992(2) 0.0469(11) Uani d 1
H H30 0.2590 0.2020 0.0750 0.056 Uiso calc 1
C C31 0.1935(2) 0.3647(4) 0.1583(2) 0.0395(10) Uani d 1
C C32 0.1912(3) 0.2347(5) 0.1780(3) 0.0557(12) Uani d 1
H H32 0.2351 0.1862 0.1964 0.067 Uiso calc 1
C C33 0.1246(3) 0.1767(6) 0.1704(3) 0.0749(16) Uani d 1
H H33 0.1236 0.0889 0.1826 0.090 Uiso calc 1
C C34 0.0592(4) 0.2484(7) 0.1449(4) 0.0828(18) Uani d 1
H H34 0.0140 0.2095 0.1393 0.099 Uiso calc 1
C C35 0.0622(3) 0.3768(7) 0.1281(4) 0.0827(17) Uani d 1
H H35 0.0186 0.4260 0.1124 0.099 Uiso calc 1
C C36 0.1279(3) 0.4357(5) 0.1336(3) 0.0606(13) Uani d 1
H H36 0.1282 0.5232 0.1207 0.073 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
I1 Zn1 I2 113.39(2) y
P1 Zn1 I1 109.06(3) y
P1 Zn1 I2 109.13(3) y
P2 Zn1 I1 105.12(3) y
P2 Zn1 I2 113.03(3) y
P2 Zn1 P1 106.81(4) y
C1 P1 Zn1 112.95(13) ?
C7 P1 Zn1 116.71(12) ?
C7 P1 C1 103.76(17) ?
C13 P1 Zn1 112.74(12) ?
C13 P1 C1 105.19(18) ?
C13 P1 C7 104.34(19) ?
C19 P2 Zn1 114.73(13) ?
C25 P2 Zn1 109.66(12) ?
C25 P2 C19 103.41(16) ?
C25 P2 C31 106.98(19) ?
C31 P2 Zn1 116.89(13) ?
C31 P2 C19 104.06(17) ?
C2 C1 P1 122.6(3) ?
C2 C1 C6 118.7(4) ?
C6 C1 P1 118.5(3) ?
C1 C2 H2 120.0 ?
C3 C2 C1 120.1(4) ?
C3 C2 H2 120.0 ?
C2 C3 H3 119.6 ?
C4 C3 C2 120.8(4) ?
C4 C3 H3 119.6 ?
C3 C4 H4 120.0 ?
C3 C4 C5 120.0(4) ?
C5 C4 H4 120.0 ?
C4 C5 H5 120.0 ?
C4 C5 C6 119.9(5) ?
C6 C5 H5 120.0 ?
C1 C6 H6 119.7 ?
C5 C6 C1 120.6(4) ?
C5 C6 H6 119.7 ?
C8 C7 P1 118.8(3) ?
C8 C7 C12 118.7(4) ?
C12 C7 P1 122.4(3) ?
C7 C8 H8 120.1 ?
C9 C8 C7 119.7(4) ?
C9 C8 H8 120.1 ?
C8 C9 H9 119.6 ?
C10 C9 C8 120.8(4) ?
C10 C9 H9 119.6 ?
C9 C10 H10 119.8 ?
C11 C10 C9 120.3(5) ?
C11 C10 H10 119.8 ?
C10 C11 H11 120.3 ?
C10 C11 C12 119.4(4) ?
C12 C11 H11 120.3 ?
C7 C12 H12 119.5 ?
C11 C12 C7 121.1(4) ?
C11 C12 H12 119.5 ?
C14 C13 P1 118.9(3) ?
C14 C13 C18 118.8(4) ?
C18 C13 P1 122.2(4) ?
C13 C14 H14 119.7 ?
C13 C14 C15 120.6(5) ?
C15 C14 H14 119.7 ?
C14 C15 H15 120.2 ?
C16 C15 C14 119.5(5) ?
C16 C15 H15 120.2 ?
C15 C16 H16 119.7 ?
C17 C16 C15 120.7(5) ?
C17 C16 H16 119.7 ?
C16 C17 H17 119.7 ?
C16 C17 C18 120.7(6) ?
C18 C17 H17 119.7 ?
C13 C18 H18 120.1 ?
C17 C18 C13 119.7(5) ?
C17 C18 H18 120.1 ?
C20 C19 P2 121.0(3) ?
C20 C19 C24 118.8(3) ?
C24 C19 P2 120.2(3) ?
C19 C20 H20 119.7 ?
C19 C20 C21 120.5(4) ?
C21 C20 H20 119.7 ?
C20 C21 H21 119.9 ?
C22 C21 C20 120.2(4) ?
C22 C21 H21 119.9 ?
C21 C22 H22 120.1 ?
C23 C22 C21 119.8(4) ?
C23 C22 H22 120.1 ?
C22 C23 H23 119.7 ?
C22 C23 C24 120.5(4) ?
C24 C23 H23 119.7 ?
C19 C24 H24 119.9 ?
C23 C24 C19 120.2(4) ?
C23 C24 H24 119.9 ?
C26 C25 P2 119.3(3) ?
C26 C25 C30 118.2(4) ?
C30 C25 P2 122.4(3) ?
C25 C26 H26 119.6 ?
C27 C26 C25 120.8(4) ?
C27 C26 H26 119.6 ?
C26 C27 H27 120.0 ?
C28 C27 C26 120.0(5) ?
C28 C27 H27 120.0 ?
C27 C28 H28 120.0 ?
C29 C28 C27 120.0(4) ?
C29 C28 H28 120.0 ?
C28 C29 H29 119.9 ?
C28 C29 C30 120.2(4) ?
C30 C29 H29 119.9 ?
C25 C30 H30 119.7 ?
C29 C30 C25 120.7(4) ?
C29 C30 H30 119.7 ?
C32 C31 P2 123.4(3) ?
C36 C31 P2 118.1(4) ?
C36 C31 C32 118.5(4) ?
C31 C32 H32 119.7 ?
C33 C32 C31 120.6(5) ?
C33 C32 H32 119.7 ?
C32 C33 H33 119.8 ?
C32 C33 C34 120.3(5) ?
C34 C33 H33 119.8 ?
C33 C34 H34 120.6 ?
C35 C34 C33 118.8(6) ?
C35 C34 H34 120.6 ?
C34 C35 H35 119.1 ?
C34 C35 C36 121.7(6) ?
C36 C35 H35 119.1 ?
C31 C36 H36 120.0 ?
C35 C36 C31 120.0(5) ?
C35 C36 H36 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Zn1 2.5678(6) y
I2 Zn1 2.5745(6) y
Zn1 P1 2.5052(11) y
Zn1 P2 2.4659(11) y
P1 C1 1.818(4) ?
P1 C7 1.818(4) ?
P1 C13 1.815(4) ?
P2 C19 1.822(3) ?
P2 C25 1.816(4) ?
P2 C31 1.821(4) ?
C1 C2 1.384(5) ?
C1 C6 1.386(6) ?
C2 H2 0.9300 ?
C2 C3 1.375(6) ?
C3 H3 0.9300 ?
C3 C4 1.367(7) ?
C4 H4 0.9300 ?
C4 C5 1.368(7) ?
C5 H5 0.9300 ?
C5 C6 1.381(6) ?
C6 H6 0.9300 ?
C7 C8 1.391(5) ?
C7 C12 1.391(5) ?
C8 H8 0.9300 ?
C8 C9 1.375(6) ?
C9 H9 0.9300 ?
C9 C10 1.374(7) ?
C10 H10 0.9300 ?
C10 C11 1.371(6) ?
C11 H11 0.9300 ?
C11 C12 1.378(6) ?
C12 H12 0.9300 ?
C13 C14 1.379(6) ?
C13 C18 1.396(6) ?
C14 H14 0.9300 ?
C14 C15 1.386(7) ?
C15 H15 0.9300 ?
C15 C16 1.373(8) ?
C16 H16 0.9300 ?
C16 C17 1.351(8) ?
C17 H17 0.9300 ?
C17 C18 1.383(7) ?
C18 H18 0.9300 ?
C19 C20 1.367(5) ?
C19 C24 1.396(5) ?
C20 H20 0.9300 ?
C20 C21 1.392(5) ?
C21 H21 0.9300 ?
C21 C22 1.368(6) ?
C22 H22 0.9300 ?
C22 C23 1.364(6) ?
C23 H23 0.9300 ?
C23 C24 1.379(5) ?
C24 H24 0.9300 ?
C25 C26 1.385(6) ?
C25 C30 1.390(5) ?
C26 H26 0.9300 ?
C26 C27 1.381(6) ?
C27 H27 0.9300 ?
C27 C28 1.373(7) ?
C28 H28 0.9300 ?
C28 C29 1.369(7) ?
C29 H29 0.9300 ?
C29 C30 1.379(6) ?
C30 H30 0.9300 ?
C31 C32 1.388(6) ?
C31 C36 1.382(6) ?
C32 H32 0.9300 ?
C32 C33 1.377(7) ?
C33 H33 0.9300 ?
C33 C34 1.383(8) ?
C34 H34 0.9300 ?
C34 C35 1.360(8) ?
C35 H35 0.9300 ?
C35 C36 1.375(7) ?
C36 H36 0.9300 ?

_cod_database_fobs_code 2021034
