#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006159.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_7006159
loop_
_publ_author_name
'Prema, Dipesh'
'Wiznycia, Alexander V.'
'Scott, Benjamin M. T.'
'Hilborn, Jessica'
'Desper, John'
'Levy, Christopher J.'
_publ_section_title
;
 Dinuclear zinc(II) complexes of symmetric Schiff-base ligands with
 extended quinoline sidearms.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4788
_journal_page_last               4796
_journal_paper_doi               10.1039/b709454j
_journal_year                    2007
_chemical_formula_moiety         'C34 H28 N4'
_chemical_formula_sum            'C34 H28 N4'
_chemical_formula_weight         492.60
_chemical_name_systematic
;
1,2-bis(benzoquinoline imine) cyclohexane
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6519(2)
_cell_length_b                   6.6519(2)
_cell_length_c                   56.855(3)
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      3.05
_cell_volume                     2515.71(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.1366
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0487
_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)+(0.0550P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                1495
_reflns_number_total             1685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709454j.txt
_cod_data_source_block           dp0502m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_cell_volume        2515.71(18)
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7006159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
C11 C 0.3618(3) 0.5211(3) 0.06911(4) 0.0221(5) Uani 1 1 d . . .
N12 N 0.2088(3) 0.4477(3) 0.05601(3) 0.0232(4) Uani 1 1 d . . .
C13 C 0.2356(3) 0.2739(3) 0.04525(4) 0.0233(5) Uani 1 1 d . . .
C14 C 0.4148(4) 0.1631(3) 0.04623(4) 0.0270(5) Uani 1 1 d . . .
H14 H 0.4276 0.0394 0.0380 0.032 Uiso 1 1 calc R . .
C15 C 0.5698(3) 0.2367(3) 0.05925(4) 0.0272(5) Uani 1 1 d . . .
H15 H 0.6926 0.1644 0.0603 0.033 Uiso 1 1 calc R . .
C16 C 0.5472(3) 0.4201(3) 0.07117(4) 0.0242(5) Uani 1 1 d . . .
C17 C 0.7038(4) 0.5045(4) 0.08513(4) 0.0294(5) Uani 1 1 d . . .
H17 H 0.8294 0.4372 0.0863 0.035 Uiso 1 1 calc R . .
C18 C 0.6753(4) 0.6783(4) 0.09666(4) 0.0297(6) Uani 1 1 d . . .
H18 H 0.7817 0.7316 0.1059 0.036 Uiso 1 1 calc R . .
C19 C 0.4898(3) 0.7853(4) 0.09542(4) 0.0257(5) Uani 1 1 d . . .
C20 C 0.4614(4) 0.9655(4) 0.10769(4) 0.0316(6) Uani 1 1 d . . .
H20 H 0.5677 1.0184 0.1170 0.038 Uiso 1 1 calc R . .
C21 C 0.2829(4) 1.0660(4) 0.10646(4) 0.0323(6) Uani 1 1 d . . .
H21 H 0.2648 1.1873 0.1150 0.039 Uiso 1 1 calc R . .
C22 C 0.1272(4) 0.9903(4) 0.09265(4) 0.0314(6) Uani 1 1 d . . .
H22 H 0.0030 1.0605 0.0919 0.038 Uiso 1 1 calc R . .
C23 C 0.1517(4) 0.8157(4) 0.08021(4) 0.0272(5) Uani 1 1 d . . .
H23 H 0.0450 0.7669 0.0707 0.033 Uiso 1 1 calc R . .
C24 C 0.3329(3) 0.7082(3) 0.08142(4) 0.0234(5) Uani 1 1 d . . .
C25 C 0.0616(4) 0.1958(3) 0.03199(4) 0.0246(5) Uani 1 1 d . . .
H25 H -0.0490 0.2820 0.0288 0.029 Uiso 1 1 calc R . .
C31 C -0.1198(3) -0.0523(3) 0.01224(3) 0.0235(5) Uani 1 1 d . . .
H31 H -0.2195 0.0595 0.0108 0.028 Uiso 1 1 calc R . .
N31 N 0.0572(3) 0.0176(3) 0.02484(3) 0.0254(4) Uani 1 1 d . . .
C32 C -0.2130(4) -0.2272(3) 0.02563(4) 0.0259(5) Uani 1 1 d . . .
H32A H -0.2616 -0.1791 0.0411 0.031 Uiso 1 1 calc R . .
H32B H -0.1093 -0.3311 0.0285 0.031 Uiso 1 1 calc R . .
C33 C -0.3876(4) -0.3201(4) 0.01211(4) 0.0284(5) Uani 1 1 d . . .
H33A H -0.4408 -0.4368 0.0209 0.034 Uiso 1 1 calc R . .
H33B H -0.4971 -0.2201 0.0105 0.034 Uiso 1 1 calc 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'
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
N12 C11 C16 122.2(2) . . ?
N12 C11 C24 118.6(2) . . ?
C16 C11 C24 119.2(2) . . ?
C13 N12 C11 118.0(2) . . ?
N12 C13 C14 123.8(2) . . ?
N12 C13 C25 116.1(2) . . ?
C14 C13 C25 120.1(2) . . ?
C15 C14 C13 118.4(2) . . ?
C14 C15 C16 119.7(2) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C17 122.2(2) . . ?
C11 C16 C17 119.9(2) . . ?
C18 C17 C16 120.5(2) . . ?
C17 C18 C19 121.9(2) . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 C18 121.3(2) . . ?
C24 C19 C18 119.2(2) . . ?
C21 C20 C19 120.8(2) . . ?
C20 C21 C22 119.9(2) . . ?
C23 C22 C21 120.6(2) . . ?
C22 C23 C24 120.6(2) . . ?
C23 C24 C19 118.6(2) . . ?
C23 C24 C11 122.1(2) . . ?
C19 C24 C11 119.3(2) . . ?
N31 C25 C13 121.1(2) . . ?
N31 C31 C32 109.15(17) . . ?
N31 C31 C31 107.73(15) . 7 ?
C32 C31 C31 110.53(15) . 7 ?
C25 N31 C31 118.7(2) . . ?
C31 C32 C33 111.58(18) . . ?
C33 C33 C32 110.65(16) 7 . ?
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
C11 N12 1.352(3) . ?
C11 C16 1.409(3) . ?
C11 C24 1.441(3) . ?
N12 C13 1.320(3) . ?
C13 C14 1.403(3) . ?
C13 C25 1.476(3) . ?
C14 C15 1.360(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.425(3) . ?
C17 C18 1.343(3) . ?
C18 C19 1.426(3) . ?
C19 C20 1.399(3) . ?
C19 C24 1.409(3) . ?
C20 C21 1.364(4) . ?
C21 C22 1.394(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.403(3) . ?
C25 N31 1.253(3) . ?
C31 N31 1.455(3) . ?
C31 C32 1.522(3) . ?
C31 C31 1.529(4) 7 ?
C32 C33 1.524(3) . ?
C33 C33 1.516(4) 7 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 N12 C13 1.2(3) . . . . ?
C24 C11 N12 C13 -178.46(18) . . . . ?
C11 N12 C13 C14 -1.4(3) . . . . ?
C11 N12 C13 C25 177.52(19) . . . . ?
N12 C13 C14 C15 0.9(3) . . . . ?
C25 C13 C14 C15 -177.93(19) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C14 C15 C16 C17 179.8(2) . . . . ?
N12 C11 C16 C15 -0.6(3) . . . . ?
C24 C11 C16 C15 179.08(19) . . . . ?
N12 C11 C16 C17 179.74(19) . . . . ?
C24 C11 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -178.7(2) . . . . ?
C11 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 179.5(2) . . . . ?
C17 C18 C19 C24 -1.0(3) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C21 -179.7(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 -0.9(3) . . . . ?
C22 C23 C24 C11 178.2(2) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C18 C19 C24 C23 -179.51(19) . . . . ?
C20 C19 C24 C11 -179.10(19) . . . . ?
C18 C19 C24 C11 1.3(3) . . . . ?
N12 C11 C24 C23 0.0(3) . . . . ?
C16 C11 C24 C23 -179.7(2) . . . . ?
N12 C11 C24 C19 179.10(19) . . . . ?
C16 C11 C24 C19 -0.5(3) . . . . ?
N12 C13 C25 N31 -166.7(2) . . . . ?
C14 C13 C25 N31 12.2(3) . . . . ?
C13 C25 N31 C31 178.84(18) . . . . ?
C32 C31 N31 C25 -119.8(2) . . . . ?
C31 C31 N31 C25 120.2(2) 7 . . . ?
N31 C31 C32 C33 -174.57(19) . . . . ?
C31 C31 C32 C33 -56.3(3) 7 . . . ?
C31 C32 C33 C33 56.6(3) . . . 7 ?
