#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/48/2014804.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_2014804
loop_
_publ_author_name
'Muranishi, Yasunori'
'Wang, Yue'
'Odoko, Mamiko'
'Okabe, Nobuo'
_publ_section_title
;
 (2,2'-Biquinoline-κ²N,N')dichloropalladium(II),
 -copper(II) and -zinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m307
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270105013375
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn Cl2 (C18 H12 N2)]'
_chemical_formula_moiety         'C18 H12 Cl2 N2 Zn'
_chemical_formula_sum            'C18 H12 Cl2 N2 Zn'
_chemical_formula_weight         392.59
_chemical_name_systematic
;
(2,2'-Biquinoline-κ²N,N')chlorozinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.464(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.986(2)
_cell_length_b                   12.257(6)
_cell_length_c                   16.8390(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      11.6
_cell_volume                     1609.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3943
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        1.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1835
_reflns_number_total             3686
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1828.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014804
_cod_database_fobs_code          2014804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
Zn1 0.33341(7) 0.22824(5) 0.35773(3) 0.04252(17) Uani d . 1 . . Zn
Cl1 0.44286(18) 0.15916(11) 0.25920(7) 0.0610(4) Uani d . 1 . . Cl
Cl2 0.07082(17) 0.29680(12) 0.32675(8) 0.0643(4) Uani d . 1 . . Cl
N1 0.3555(4) 0.1379(3) 0.46332(19) 0.0358(8) Uani d . 1 . . N
N2 0.5064(4) 0.3240(3) 0.43591(19) 0.0354(8) Uani d . 1 . . N
C2 0.4368(5) 0.1918(4) 0.5283(2) 0.0370(10) Uani d . 1 . . C
C3 0.4389(6) 0.1534(4) 0.6076(3) 0.0455(12) Uani d . 1 . . C
H3 0.4964 0.1923 0.6527 0.068 Uiso calc R 1 . . H
C4 0.3570(6) 0.0597(4) 0.6175(3) 0.0486(12) Uani d . 1 . . C
H4 0.3565 0.0352 0.6697 0.073 Uiso calc R 1 . . H
C5 0.2725(6) -0.0012(4) 0.5500(3) 0.0407(11) Uani d . 1 . . C
C6 0.1841(6) -0.1007(4) 0.5545(3) 0.0540(13) Uani d . 1 . . C
H6 0.1824 -0.1305 0.6051 0.081 Uiso calc R 1 . . H
C7 0.1024(6) -0.1530(4) 0.4865(4) 0.0559(14) Uani d . 1 . . C
H7 0.0430 -0.2172 0.4909 0.084 Uiso calc R 1 . . H
C8 0.1065(6) -0.1108(4) 0.4086(3) 0.0567(14) Uani d . 1 . . C
H8 0.0517 -0.1482 0.3622 0.085 Uiso calc R 1 . . H
C9 0.1900(6) -0.0159(4) 0.4014(3) 0.0449(11) Uani d . 1 . . C
H9 0.1927 0.0112 0.3501 0.067 Uiso calc R 1 . . H
C10 0.2730(6) 0.0418(4) 0.4715(3) 0.0400(11) Uani d . 1 . . C
C12 0.5308(5) 0.2910(4) 0.5129(2) 0.0367(10) Uani d . 1 . . C
C13 0.6445(6) 0.3460(4) 0.5761(3) 0.0444(11) Uani d . 1 . . C
H13 0.6588 0.3224 0.6297 0.067 Uiso calc R 1 . . H
C14 0.7328(6) 0.4338(4) 0.5577(3) 0.0481(12) Uani d . 1 . . C
H14 0.8079 0.4703 0.5991 0.072 Uiso calc R 1 . . H
C15 0.7123(6) 0.4708(4) 0.4762(3) 0.0418(11) Uani d . 1 . . C
C16 0.7996(6) 0.5607(4) 0.4537(3) 0.0560(14) Uani d . 1 . . C
H16 0.8768 0.5991 0.4930 0.084 Uiso calc R 1 . . H
C17 0.7719(7) 0.5923(5) 0.3741(4) 0.0657(16) Uani d . 1 . . C
H17 0.8310 0.6516 0.3594 0.099 Uiso calc R 1 . . H
C18 0.6540(8) 0.5351(4) 0.3144(3) 0.0630(16) Uani d . 1 . . C
H18 0.6359 0.5574 0.2605 0.095 Uiso calc R 1 . . H
C19 0.5656(7) 0.4473(4) 0.3342(3) 0.0532(13) Uani d . 1 . . C
H19 0.4871 0.4109 0.2941 0.080 Uiso calc R 1 . . H
C20 0.5941(6) 0.4122(4) 0.4160(3) 0.0399(11) Uani d . 1 . . C
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Zn1 N1 80.49(14)
N2 Zn1 Cl1 112.34(11)
N1 Zn1 Cl1 117.83(11)
N2 Zn1 Cl2 113.89(11)
N1 Zn1 Cl2 107.84(10)
Cl1 Zn1 Cl2 118.53(5)
C2 N1 C10 120.4(4)
C2 N1 Zn1 112.3(3)
C10 N1 Zn1 126.3(3)
C12 N2 C20 120.2(4)
C12 N2 Zn1 112.7(3)
C20 N2 Zn1 127.0(3)
N1 C2 C3 121.3(4)
N1 C2 C12 116.3(4)
C3 C2 C12 122.4(4)
C4 C3 C2 119.6(4)
C4 C3 H3 120.2
C2 C3 H3 120.2
C3 C4 C5 120.9(4)
C3 C4 H4 119.6
C5 C4 H4 119.6
C4 C5 C6 124.8(5)
C4 C5 C10 117.2(4)
C6 C5 C10 118.0(5)
C7 C6 C5 121.2(5)
C7 C6 H6 119.4
C5 C6 H6 119.4
C6 C7 C8 120.5(5)
C6 C7 H7 119.7
C8 C7 H7 119.7
C9 C8 C7 120.3(5)
C9 C8 H8 119.9
C7 C8 H8 119.8
C8 C9 C10 120.3(5)
C8 C9 H9 119.9
C10 C9 H9 119.9
N1 C10 C9 119.6(4)
N1 C10 C5 120.6(4)
C9 C10 C5 119.7(4)
N2 C12 C13 121.6(4)
N2 C12 C2 116.5(4)
C13 C12 C2 121.9(4)
C14 C13 C12 119.1(4)
C14 C13 H13 120.4
C12 C13 H13 120.4
C13 C14 C15 121.0(4)
C13 C14 H14 119.5
C15 C14 H14 119.5
C16 C15 C14 123.6(5)
C16 C15 C20 119.8(5)
C14 C15 C20 116.7(4)
C17 C16 C15 120.3(5)
C17 C16 H16 119.8
C15 C16 H16 119.8
C16 C17 C18 120.1(5)
C16 C17 H17 120.0
C18 C17 H17 120.0
C19 C18 C17 121.3(5)
C19 C18 H18 119.4
C17 C18 H18 119.4
C18 C19 C20 119.6(5)
C18 C19 H19 120.2
C20 C19 H19 120.2
N2 C20 C19 119.8(4)
N2 C20 C15 121.3(4)
C19 C20 C15 118.9(4)
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
Zn1 N2 . 2.058(3) ?
Zn1 N1 . 2.070(3) ?
Zn1 Cl1 . 2.2044(14) ?
Zn1 Cl2 . 2.2143(15) ?
N1 C2 . 1.322(5) ?
N1 C10 . 1.371(6) ?
N2 C12 . 1.332(5) ?
N2 C20 . 1.368(6) ?
C2 C3 . 1.413(6) ?
C2 C12 . 1.481(6) ?
C3 C4 . 1.349(6) ?
C3 H3 . 0.93 ?
C4 C5 . 1.405(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.420(7) ?
C5 C10 . 1.423(6) ?
C6 C7 . 1.350(7) ?
C6 H6 . 0.93 ?
C7 C8 . 1.417(7) ?
C7 H7 . 0.93 ?
C8 C9 . 1.360(7) ?
C8 H8 . 0.93 ?
C9 C10 . 1.413(6) ?
C9 H9 . 0.93 ?
C12 C13 . 1.412(6) ?
C13 C14 . 1.359(6) ?
C13 H13 . 0.93 ?
C14 C15 . 1.420(7) ?
C14 H14 . 0.93 ?
C15 C16 . 1.400(7) ?
C15 C20 . 1.422(6) ?
C16 C17 . 1.366(7) ?
C16 H16 . 0.93 ?
C17 C18 . 1.407(8) ?
C17 H17 . 0.93 ?
C18 C19 . 1.367(7) ?
C18 H18 . 0.93 ?
C19 C20 . 1.413(6) ?
C19 H19 . 0.93 ?
