#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/07/2200725.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_2200725
loop_
_publ_author_name
'Wang, Wenguo'
'Zhang, Xiaofeng'
'Huang, Deguang'
'Zhu, Hongping'
'Chen, Changneng'
'Liu, Qiutian'
_publ_section_title
;
 Quinolinium trichloro(quinoline)zinc(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_page_last               m563
_journal_paper_doi               10.1107/S1600536801018414
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C9 H8 N) [Zn Cl3 (C9 H7 N)]'
_chemical_formula_moiety         'C9 H8 N +, C9 H7 Cl3 N Zn -'
_chemical_formula_sum            'C18 H15 Cl3 N2 Zn'
_chemical_formula_weight         431.04
_chemical_name_systematic
;
Quinolinium trichloroquinoline-zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.4990(10)
_cell_angle_beta                 94.6700(10)
_cell_angle_gamma                106.1040(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2360(7)
_cell_length_b                   9.5392(7)
_cell_length_c                   11.9512(10)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.74
_cell_volume                     884.76(12)
_computing_cell_refinement       'SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL XPREP (Siemens, 1994b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0285
_diffrn_reflns_av_sigmaI/netI    .0642
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  .718
_exptl_absorpt_correction_T_min  .453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .354
_refine_diff_density_min         -.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .913
_refine_ls_R_factor_all          .0708
_refine_ls_R_factor_gt           .0453
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1467
_reflns_number_gt                2232
_reflns_number_total             3047
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200725
_cod_database_fobs_code          2200725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn .25938(7) .65346(6) .22987(5) .0415(2) Uani d . 1 . . Zn
Cl1 .3906(2) .67933(19) .07290(13) .0729(5) Uani d . 1 . . Cl
Cl2 -.02428(15) .57513(13) .16743(11) .0496(3) Uani d . 1 . . Cl
Cl3 .32993(18) .85753(14) .36355(12) .0559(4) Uani d . 1 . . Cl
C1 .5142(6) .5023(5) .2803(4) .0459(12) Uani d . 1 . . C
H1A .5695 .5673 .2352 .055 Uiso calc R 1 . . H
C2 .6009(6) .4121(6) .3252(5) .0507(13) Uani d . 1 . . C
H2A .7115 .4178 .3103 .061 Uiso calc R 1 . . H
C3 .5225(6) .3167(6) .3903(4) .0479(13) Uani d . 1 . . C
H3A .5788 .2557 .4201 .057 Uiso calc R 1 . . H
C4 .3562(6) .3091(5) .4134(4) .0387(11) Uani d . 1 . . C
C5 .2670(7) .2127(5) .4802(4) .0502(13) Uani d . 1 . . C
H5A .3187 .1494 .5111 .060 Uiso calc R 1 . . H
C6 .1068(7) .2099(6) .5008(5) .0528(13) Uani d . 1 . . C
H6A .0489 .1445 .5447 .063 Uiso calc R 1 . . H
C7 .0286(7) .3062(6) .4555(5) .0503(13) Uani d . 1 . . C
H7A -.0805 .3052 .4710 .060 Uiso calc R 1 . . H
C8 .1098(6) .4012(5) .3892(4) .0405(11) Uani d . 1 . . C
H8A .0560 .4638 .3592 .049 Uiso calc R 1 . . H
C9 .2747(6) .4041(4) .3664(4) .0333(10) Uani d . 1 . . C
C10 .2021(8) .2643(6) .0404(5) .0550(14) Uani d . 1 . . C
H10A .2596 .3323 -.0019 .066 Uiso calc R 1 . . H
C11 .2795(7) .1675(6) .0810(5) .0511(13) Uani d . 1 . . C
H11A .3892 .1699 .0660 .061 Uiso calc R 1 . . H
C12 .1949(6) .0681(6) .1432(4) .0469(12) Uani d . 1 . . C
H12A .2476 .0034 .1710 .056 Uiso calc R 1 . . H
C13 .0292(6) .0632(5) .1653(4) .0352(10) Uani d . 1 . . C
C14 -.0675(7) -.0399(6) .2252(5) .0494(13) Uani d . 1 . . C
H14A -.0205 -.1079 .2531 .059 Uiso calc R 1 . . H
C15 -.2280(7) -.0411(6) .2427(5) .0563(14) Uani d . 1 . . C
H15A -.2904 -.1100 .2823 .068 Uiso calc R 1 . . H
C16 -.3009(7) .0604(6) .2016(5) .0581(15) Uani d . 1 . . C
H16A -.4116 .0580 .2139 .070 Uiso calc R 1 . . H
C17 -.2124(7) .1623(6) .1438(5) .0544(14) Uani d . 1 . . C
H17A -.2609 .2310 .1184 .065 Uiso calc R 1 . . H
C18 -.0479(6) .1633(5) .1230(4) .0398(11) Uani d . 1 . . C
N1 .3564(5) .4998(4) .2990(3) .0377(9) Uani d . 1 . . N
N2 .0460(6) .2603(4) .0618(4) .0511(11) Uani d . 1 . . N
H2B .0007 .3220 .0359 .061 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .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
N1 Zn Cl3 106.18(11) yes
N1 Zn Cl1 102.89(11) yes
Cl3 Zn Cl1 114.49(6) yes
N1 Zn Cl2 115.41(11) yes
Cl3 Zn Cl2 111.92(5) yes
Cl1 Zn Cl2 105.86(6) yes
N1 C1 C2 123.3(5) ?
C3 C2 C1 119.2(5) ?
C2 C3 C4 120.3(4) ?
C5 C4 C3 123.4(4) ?
C5 C4 C9 118.5(4) ?
C3 C4 C9 118.1(4) ?
C6 C5 C4 121.3(5) ?
C5 C6 C7 119.7(5) ?
C8 C7 C6 121.2(5) ?
C7 C8 C9 119.7(4) ?
N1 C9 C8 119.6(4) ?
N1 C9 C4 120.7(4) ?
C8 C9 C4 119.7(4) ?
N2 C10 C11 119.8(5) ?
C12 C11 C10 120.0(5) ?
C11 C12 C13 120.2(5) ?
C12 C13 C14 123.2(4) ?
C12 C13 C18 119.0(4) ?
C14 C13 C18 117.8(4) ?
C15 C14 C13 120.8(5) ?
C14 C15 C16 120.5(5) ?
C17 C16 C15 120.9(5) ?
C16 C17 C18 119.4(5) ?
N2 C18 C17 122.2(4) ?
N2 C18 C13 117.2(4) ?
C17 C18 C13 120.6(4) ?
C1 N1 C9 118.4(4) yes
C1 N1 Zn 116.0(3) ?
C9 N1 Zn 125.5(3) ?
C10 N2 C18 123.9(4) yes
N1 C1 H1A 118.4 ?
C2 C1 H1A 118.3 ?
C3 C2 H2A 120.4 ?
C1 C2 H2A 120.4 ?
C2 C3 H3A 119.9 ?
C4 C3 H3A 119.8 ?
C6 C5 H5A 119.4 ?
C4 C5 H5A 119.4 ?
C5 C6 H6A 120.2 ?
C7 C6 H6A 120.2 ?
C8 C7 H7A 119.4 ?
C6 C7 H7A 119.4 ?
C7 C8 H8A 120.2 ?
C9 C8 H8A 120.2 ?
N2 C10 H10A 120.1 ?
C11 C10 H10A 120.1 ?
C12 C11 H11A 120.0 ?
C10 C11 H11A 120.0 ?
C11 C12 H12A 119.9 ?
C13 C12 H12A 119.9 ?
C15 C14 H14A 119.6 ?
C13 C14 H14A 119.6 ?
C14 C15 H15A 119.7 ?
C16 C15 H15A 119.8 ?
C17 C16 H16A 119.6 ?
C15 C16 H16A 119.5 ?
C16 C17 H17A 120.3 ?
C18 C17 H17A 120.3 ?
C10 N2 H2B 118.1 ?
C18 N2 H2B 118.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn N1 . 2.090(4) yes
Zn Cl3 . 2.2319(14) yes
Zn Cl1 . 2.2512(15) yes
Zn Cl2 . 2.2707(13) yes
C1 N1 . 1.330(6) yes
C1 C2 . 1.398(7) yes
C2 C3 . 1.347(7) ?
C3 C4 . 1.403(7) ?
C4 C5 . 1.401(7) ?
C4 C9 . 1.420(6) ?
C5 C6 . 1.356(7) ?
C6 C7 . 1.404(7) ?
C7 C8 . 1.364(7) ?
C8 C9 . 1.400(6) ?
C9 N1 . 1.379(5) yes
C10 N2 . 1.322(7) yes
C10 C11 . 1.380(7) ?
C11 C12 . 1.364(7) ?
C12 C13 . 1.401(6) ?
C13 C14 . 1.407(7) ?
C13 C18 . 1.414(6) ?
C14 C15 . 1.352(7) ?
C15 C16 . 1.398(8) ?
C16 C17 . 1.357(8) ?
C17 C18 . 1.394(7) ?
C18 N2 . 1.372(6) ?
C1 H1A . .9300 ?
C2 H2A . .9300 ?
C3 H3A . .9300 ?
C5 H5A . .9300 ?
C6 H6A . .9300 ?
C7 H7A . .9300 ?
C8 H8A . .9300 ?
C10 H10A . .9300 ?
C11 H11A . .9300 ?
C12 H12A . .9300 ?
C14 H14A . .9300 ?
C15 H15A . .9300 ?
C16 H16A . .9300 ?
C17 H17A . .9300 ?
N2 H2B . .8600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2B Cl2 .86 2.748 3.303(5) 123.7 yes
