#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:24:12 +0100 (Fri 04 de Mar de 2022) $
#$Revision: 273421 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/84/7158485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7158485
loop_
_publ_author_name
'Wang, Qin'
'Zhang, Kun'
'Lin, Rui-Lian'
'Sun, Wen-Qi'
'Ye, Ming-Fu'
'Xiao, Xin'
'Liu, Jing-Xin'
_publ_section_title
;
 A light-responsive molecular switch based on cucurbit[7]uril and
 1,1'-bis(benzyl)-4-[2-(4-pyridyl)-vinyl]-pyridinium dibromide displaying
 white light emission.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1253
_journal_page_last               1259
_journal_paper_doi               10.1039/d1ob02420e
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C52 H52 Cl8 N4 O2 Zn2'
_chemical_formula_weight         1179.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.319(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3073(18)
_cell_length_b                   18.584(3)
_cell_length_c                   14.516(2)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.18
_cell_volume                     2681.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59379
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_correction_T_min  0.7398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+2.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3498
_reflns_number_total             5272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob02420e2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158485.cif.
;
_cod_original_cell_volume        2681.7(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7158485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26325(4) 0.17087(2) 0.49731(3) 0.03432(14) Uani 1 1 d . . .
Cl2 Cl 0.43748(10) 0.14299(5) 0.43589(7) 0.0497(3) Uani 1 1 d . . .
Cl3 Cl 0.13384(12) 0.26176(6) 0.41995(7) 0.0635(3) Uani 1 1 d . . .
Cl4 Cl 0.34505(10) 0.20230(6) 0.65242(6) 0.0569(3) Uani 1 1 d . . .
Cl1 Cl 0.13358(11) 0.07030(5) 0.48742(8) 0.0583(3) Uani 1 1 d . . .
N2 N 0.6864(3) 0.10765(14) 0.64497(18) 0.0317(6) Uani 1 1 d . . .
N1 N 1.3413(3) 0.45990(17) 0.7360(2) 0.0454(8) Uani 1 1 d . . .
C26 C 1.1336(3) 0.36298(19) 0.7146(2) 0.0355(8) Uani 1 1 d . . .
C25 C 0.9849(3) 0.26180(18) 0.6413(2) 0.0371(8) Uani 1 1 d . . .
H25A H 1.0256 0.2603 0.5912 0.045 Uiso 1 1 calc R . .
C24 C 1.0264(3) 0.31100(18) 0.7086(2) 0.0369(8) Uani 1 1 d . . .
H24A H 0.9826 0.3124 0.7569 0.044 Uiso 1 1 calc R . .
C23 C 0.6975(4) 0.16662(19) 0.6999(3) 0.0423(9) Uani 1 1 d . . .
H23A H 0.6399 0.1727 0.7389 0.051 Uiso 1 1 calc R . .
C22 C 0.8795(3) 0.21004(18) 0.6414(2) 0.0319(8) Uani 1 1 d . . .
C21 C 0.8627(4) 0.14922(19) 0.5843(2) 0.0398(9) Uani 1 1 d . . .
H21A H 0.9172 0.1425 0.5432 0.048 Uiso 1 1 calc R . .
C20 C 0.7917(4) 0.21764(19) 0.6991(3) 0.0417(9) Uani 1 1 d . . .
H20A H 0.7976 0.2581 0.7376 0.050 Uiso 1 1 calc R . .
C19 C 1.4265(4) 0.5737(2) 0.6834(3) 0.0446(10) Uani 1 1 d . . .
C18 C 1.1939(3) 0.37567(18) 0.6408(2) 0.0378(8) Uani 1 1 d . . .
H18A H 1.1648 0.3511 0.5832 0.045 Uiso 1 1 calc R . .
C17 C 0.6946(4) -0.0377(2) 0.7728(3) 0.0473(10) Uani 1 1 d . . .
H17A H 0.7319 -0.0586 0.7275 0.057 Uiso 1 1 calc R . .
C16 C 0.5836(4) 0.05200(19) 0.6496(2) 0.0412(9) Uani 1 1 d . . .
H16A H 0.5858 0.0138 0.6046 0.049 Uiso 1 1 calc R . .
H16B H 0.4948 0.0735 0.6318 0.049 Uiso 1 1 calc R . .
C15 C 1.1807(4) 0.4019(2) 0.7979(3) 0.0514(10) Uani 1 1 d . . .
H15A H 1.1412 0.3956 0.8479 0.062 Uiso 1 1 calc R . .
C14 C 1.2960(4) 0.4243(2) 0.6537(3) 0.0469(10) Uani 1 1 d . . .
H14A H 1.3352 0.4330 0.6040 0.056 Uiso 1 1 calc R . .
C13 C 0.7676(4) 0.09916(19) 0.5875(2) 0.0390(9) Uani 1 1 d . . .
H13A H 0.7590 0.0584 0.5491 0.047 Uiso 1 1 calc R . .
C12 C 0.5550(4) 0.0510(2) 0.8159(3) 0.0516(10) Uani 1 1 d . . .
H12A H 0.4973 0.0901 0.7998 0.062 Uiso 1 1 calc R . .
C11 C 1.4583(4) 0.5093(2) 0.7486(3) 0.0629(12) Uani 1 1 d . . .
H11A H 1.5332 0.4832 0.7359 0.075 Uiso 1 1 calc R . .
H11B H 1.4855 0.5256 0.8144 0.075 Uiso 1 1 calc R . .
C10 C 0.6102(3) 0.02113(19) 0.7483(2) 0.0377(9) Uani 1 1 d . . .
C9 C 1.3223(5) 0.6187(3) 0.6854(4) 0.0680(13) Uani 1 1 d . . .
H9A H 1.2689 0.6085 0.7263 0.082 Uiso 1 1 calc R . .
C8 C 1.5065(4) 0.5895(2) 0.6243(3) 0.0617(12) Uani 1 1 d . . .
H8A H 1.5773 0.5591 0.6220 0.074 Uiso 1 1 calc R . .
C7 C 1.2844(4) 0.4494(2) 0.8077(3) 0.0567(11) Uani 1 1 d . . .
H7A H 1.3158 0.4746 0.8646 0.068 Uiso 1 1 calc R . .
C6 C 0.5845(5) 0.0234(3) 0.9072(3) 0.0700(14) Uani 1 1 d . . .
H6A H 0.5472 0.0440 0.9527 0.084 Uiso 1 1 calc R . .
C5 C 0.6691(5) -0.0347(3) 0.9305(3) 0.0742(15) Uani 1 1 d . . .
H5A H 0.6893 -0.0531 0.9922 0.089 Uiso 1 1 calc R . .
C4 C 1.2958(6) 0.6771(3) 0.6294(5) 0.0952(19) Uani 1 1 d . . .
H4A H 1.2231 0.7064 0.6307 0.114 Uiso 1 1 calc R . .
C3 C 0.7238(5) -0.0656(2) 0.8641(3) 0.0630(12) Uani 1 1 d . . .
H3A H 0.7804 -0.1052 0.8804 0.076 Uiso 1 1 calc R . .
C2 C 1.4819(6) 0.6509(3) 0.5676(4) 0.0862(17) Uani 1 1 d . . .
H2A H 1.5369 0.6627 0.5284 0.103 Uiso 1 1 calc R . .
C1 C 1.3751(7) 0.6938(3) 0.5708(4) 0.0917(19) Uani 1 1 d . . .
H1A H 1.3565 0.7346 0.5326 0.110 Uiso 1 1 calc R . .
O1W O 1.5498(3) 0.33847(17) 0.7242(2) 0.0876(11) Uani 1 1 d . . .
H1WA H 1.5842 0.3209 0.7793 0.105 Uiso 1 1 d R . .
H1WB H 1.4911 0.3089 0.6936 0.105 Uiso 1 1 d R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Zn1 Cl4 108.51(4) . . ?
Cl3 Zn1 Cl2 113.62(4) . . ?
Cl4 Zn1 Cl2 108.96(4) . . ?
Cl3 Zn1 Cl1 108.81(5) . . ?
Cl4 Zn1 Cl1 109.42(4) . . ?
Cl2 Zn1 Cl1 107.47(4) . . ?
C13 N2 C23 119.8(3) . . ?
C13 N2 C16 120.9(3) . . ?
C23 N2 C16 119.2(3) . . ?
C14 N1 C7 120.1(3) . . ?
C14 N1 C11 119.8(3) . . ?
C7 N1 C11 120.1(3) . . ?
C15 C26 C18 117.3(3) . . ?
C15 C26 C24 119.1(3) . . ?
C18 C26 C24 123.6(3) . . ?
C24 C25 C22 123.6(3) . . ?
C25 C24 C26 126.6(3) . . ?
N2 C23 C20 120.9(3) . . ?
C21 C22 C20 116.3(3) . . ?
C21 C22 C25 121.0(3) . . ?
C20 C22 C25 122.6(3) . . ?
C13 C21 C22 121.0(3) . . ?
C23 C20 C22 120.9(3) . . ?
C9 C19 C8 119.3(4) . . ?
C9 C19 C11 120.9(4) . . ?
C8 C19 C11 119.8(4) . . ?
C14 C18 C26 119.5(3) . . ?
C3 C17 C10 120.4(4) . . ?
N2 C16 C10 110.8(3) . . ?
C7 C15 C26 121.0(3) . . ?
N1 C14 C18 121.8(3) . . ?
N2 C13 C21 121.0(3) . . ?
C10 C12 C6 120.6(4) . . ?
N1 C11 C19 112.2(3) . . ?
C12 C10 C17 119.0(3) . . ?
C12 C10 C16 121.5(3) . . ?
C17 C10 C16 119.5(3) . . ?
C4 C9 C19 121.2(5) . . ?
C19 C8 C2 120.0(5) . . ?
N1 C7 C15 120.4(4) . . ?
C5 C6 C12 119.6(4) . . ?
C3 C5 C6 120.7(4) . . ?
C9 C4 C1 120.1(6) . . ?
C5 C3 C17 119.6(4) . . ?
C1 C2 C8 118.7(5) . . ?
C4 C1 C2 120.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl3 2.2587(11) . ?
Zn1 Cl4 2.2624(10) . ?
Zn1 Cl2 2.2659(10) . ?
Zn1 Cl1 2.2800(11) . ?
N2 C13 1.339(4) . ?
N2 C23 1.342(4) . ?
N2 C16 1.495(4) . ?
N1 C14 1.336(5) . ?
N1 C7 1.336(5) . ?
N1 C11 1.488(5) . ?
C26 C15 1.382(5) . ?
C26 C18 1.394(4) . ?
C26 C24 1.452(5) . ?
C25 C24 1.324(5) . ?
C25 C22 1.452(5) . ?
C23 C20 1.359(5) . ?
C22 C21 1.385(5) . ?
C22 C20 1.393(5) . ?
C21 C13 1.360(5) . ?
C19 C9 1.367(6) . ?
C19 C8 1.370(5) . ?
C19 C11 1.508(5) . ?
C18 C14 1.361(5) . ?
C17 C3 1.380(5) . ?
C17 C10 1.384(5) . ?
C16 C10 1.499(5) . ?
C15 C7 1.364(5) . ?
C12 C10 1.374(5) . ?
C12 C6 1.378(5) . ?
C9 C4 1.340(7) . ?
C8 C2 1.390(7) . ?
C6 C5 1.372(7) . ?
C5 C3 1.366(6) . ?
C4 C1 1.362(8) . ?
C2 C1 1.369(8) . ?
