#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203666.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_7203666
loop_
_publ_author_name
'Ashmore, Jason'
'Bishop, Roger'
'Craig, Donald C.'
'Scudder, Marcia L.'
_publ_section_title
;
 Inclusion of polyhalomethanes by a tetrahalogenated diquinoline host
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              923
_journal_paper_doi               10.1039/b613537d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C35 H24 Cl2 N2'
_chemical_formula_sum            'C35 H24 Cl2 N2'
_chemical_formula_weight         543.5
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 98.41(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.383(3)
_cell_length_b                   9.893(1)
_cell_length_c                   13.212(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1342.5(5)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2347
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_Flack   0.22(22)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1875
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                1875
_reflns_number_total             2243
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b613537d.txt
_cod_data_source_block           DRB305
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7203666
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+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_type_symbol
_atom_site_occupancy
Cl1 1.1769(2) 0.9378 -0.0938(1) 0.0734(4) Uani Cl 1.0
Cl2 0.4351(1) 0.0760(2) 0.2119(1) 0.0762(5) Uani Cl 1.0
N1 1.1465(3) 0.7419(5) 0.3214(3) 0.0454(5) Uani N 1.0
N2 0.9890(3) 0.2076(5) 0.3198(3) 0.0448(5) Uani N 1.0
C1 1.1370(4) 0.5703(6) 0.4480(3) 0.0490(8) Uani C 1.0
C2 1.1654(4) 0.6119(5) 0.3443(3) 0.0441(6) Uani C 1.0
C3 1.2092(4) 0.5175(5) 0.2754(3) 0.0436(5) Uani C 1.0
C4 1.2385(4) 0.3743(6) 0.3104(3) 0.0484(7) Uani C 1.0
C5 1.1724(4) 0.3342(6) 0.4021(3) 0.0492(9) Uani C 1.0
C6 1.0260(4) 0.3200(6) 0.3693(3) 0.0429(6) Uani C 1.0
C7 0.9385(4) 0.4231(6) 0.3916(3) 0.0409(6) Uani C 1.0
C8 0.9888(4) 0.5501(6) 0.4450(3) 0.0455(6) Uani C 1.0
C9 1.2034(4) 0.4384(7) 0.4860(3) 0.054(1) Uani C 1.0
C10 1.1633(4) 0.7854(5) 0.2263(3) 0.0446(4) Uani C 1.0
C11 1.1384(4) 0.9223(6) 0.2016(4) 0.0498(6) Uani C 1.0
C12 1.1444(4) 0.9690(6) 0.1052(4) 0.0528(8) Uani C 1.0
C13 1.1764(4) 0.8793(6) 0.0302(4) 0.0520(7) Uani C 1.0
C14 1.2054(4) 0.7464(6) 0.0513(3) 0.0484(4) Uani C 1.0
C15 1.1995(4) 0.6957(6) 0.1510(3) 0.0439(4) Uani C 1.0
C16 1.2257(4) 0.5589(6) 0.1791(3) 0.0441(4) Uani C 1.0
C17 0.8590(4) 0.1865(5) 0.2921(3) 0.0439(4) Uani C 1.0
C18 0.8195(4) 0.0640(6) 0.2418(3) 0.0512(5) Uani C 1.0
C19 0.6904(4) 0.0334(6) 0.2164(4) 0.0551(8) Uani C 1.0
C20 0.5980(4) 0.1239(6) 0.2430(4) 0.0518(7) Uani C 1.0
C21 0.6298(4) 0.2429(6) 0.2892(3) 0.0460(5) Uani C 1.0
C22 0.7637(4) 0.2770(5) 0.3157(3) 0.0417(5) Uani C 1.0
C23 0.8062(4) 0.4008(5) 0.3646(3) 0.0405(6) Uani C 1.0
C24 1.2713(3) 0.4634(5) 0.1036(3) 0.046(1) Uani C 1.0
C25 1.1823(3) 0.3863(5) 0.0401(3) 0.059(1) Uani C 1.0
C26 1.2238(5) 0.2927(5) -0.0257(3) 0.073(1) Uani C 1.0
C27 1.3550(4) 0.2756(5) -0.0283(3) 0.076(2) Uani C 1.0
C28 1.4447(4) 0.3519(6) 0.0346(3) 0.078(2) Uani C 1.0
C29 1.4027(3) 0.4454(5) 0.1003(3) 0.062(1) Uani C 1.0
C30 0.7091(3) 0.5023(5) 0.3887(2) 0.043(1) Uani C 1.0
C31 0.6588(4) 0.5971(5) 0.3167(3) 0.068(1) Uani C 1.0
C32 0.5630(4) 0.6860(5) 0.3368(4) 0.094(2) Uani C 1.0
C33 0.5169(4) 0.6805(5) 0.4294(3) 0.091(2) Uani C 1.0
C34 0.5663(4) 0.5864(5) 0.5018(3) 0.083(2) Uani C 1.0
C35 0.6621(4) 0.4977(5) 0.4814(3) 0.061(1) Uani C 1.0
HC1 1.1668 0.6437 0.4981 0.056 Uani H 1.0
H1C4 1.3348 0.3647 0.3299 0.055 Uani H 1.0
H2C4 1.2079 0.3119 0.2523 0.049 Uani H 1.0
HC5 1.2079 0.2449 0.4285 0.056 Uani H 1.0
H1C8 0.9694 0.5470 0.5169 0.052 Uani H 1.0
H2C8 0.9426 0.6288 0.4085 0.045 Uani H 1.0
H1C9 1.1697 0.4075 0.5493 0.059 Uani H 1.0
H2C9 1.2997 0.4522 0.5013 0.061 Uani H 1.0
HC11 1.1162 0.9859 0.2552 0.055 Uani H 1.0
HC12 1.1260 1.0662 0.0880 0.059 Uani H 1.0
HC14 1.2306 0.6856 -0.0030 0.052 Uani H 1.0
HC18 0.8867 -0.0010 0.2245 0.057 Uani H 1.0
HC19 0.6627 -0.0524 0.1794 0.064 Uani H 1.0
HC21 0.5604 0.3065 0.3047 0.048 Uani H 1.0
HC25 1.0870 0.3985 0.0419 0.074 Uani H 1.0
HC26 1.1588 0.2373 -0.0713 0.098 Uani H 1.0
HC27 1.3852 0.2079 -0.0759 0.094 Uani H 1.0
HC28 1.5399 0.3395 0.0328 0.107 Uani H 1.0
HC29 1.4680 0.5006 0.1459 0.079 Uani H 1.0
HC31 0.6920 0.6014 0.2494 0.090 Uani H 1.0
HC32 0.5271 0.7542 0.2843 0.137 Uani H 1.0
HC33 0.4476 0.7447 0.4441 0.119 Uani H 1.0
HC34 0.5330 0.5823 0.5690 0.116 Uani H 1.0
HC35 0.6978 0.4296 0.5340 0.081 Uani H 1.0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C10 118.7(4) 1_555 1_555 1_555 no
C6 N2 C17 117.9(4) 1_555 1_555 1_555 no
C2 C1 C8 109.8(3) 1_555 1_555 1_555 no
C2 C1 C9 113.2(4) 1_555 1_555 1_555 no
C8 C1 C9 107.3(4) 1_555 1_555 1_555 no
N1 C2 C1 115.4(4) 1_555 1_555 1_555 no
N1 C2 C3 122.7(4) 1_555 1_555 1_555 no
C1 C2 C3 121.9(4) 1_555 1_555 1_555 no
C2 C3 C4 119.3(4) 1_555 1_555 1_555 no
C2 C3 C16 119.5(4) 1_555 1_555 1_555 no
C4 C3 C16 121.2(4) 1_555 1_555 1_555 no
C3 C4 C5 113.1(4) 1_555 1_555 1_555 no
C4 C5 C6 110.1(4) 1_555 1_555 1_555 no
C4 C5 C9 109.3(4) 1_555 1_555 1_555 no
C6 C5 C9 111.6(4) 1_555 1_555 1_555 no
N2 C6 C5 115.1(4) 1_555 1_555 1_555 no
N2 C6 C7 123.9(4) 1_555 1_555 1_555 no
C5 C6 C7 121.0(4) 1_555 1_555 1_555 no
C6 C7 C8 120.6(4) 1_555 1_555 1_555 no
C6 C7 C23 118.1(4) 1_555 1_555 1_555 no
C8 C7 C23 121.3(4) 1_555 1_555 1_555 no
C1 C8 C7 113.5(4) 1_555 1_555 1_555 no
C1 C9 C5 107.7(3) 1_555 1_555 1_555 no
N1 C10 C11 118.3(4) 1_555 1_555 1_555 no
N1 C10 C15 122.0(4) 1_555 1_555 1_555 no
C11 C10 C15 119.7(4) 1_555 1_555 1_555 no
C10 C11 C12 120.7(4) 1_555 1_555 1_555 no
C11 C12 C13 119.4(4) 1_555 1_555 1_555 no
Cl1 C13 C12 119.2(4) 1_555 1_555 1_555 no
Cl1 C13 C14 118.8(4) 1_555 1_555 1_555 no
C12 C13 C14 122.1(4) 1_555 1_555 1_555 no
C13 C14 C15 119.4(4) 1_555 1_555 1_555 no
C10 C15 C14 118.7(4) 1_555 1_555 1_555 no
C10 C15 C16 118.1(4) 1_555 1_555 1_555 no
C14 C15 C16 123.2(4) 1_555 1_555 1_555 no
C3 C16 C15 118.8(4) 1_555 1_555 1_555 no
C3 C16 C24 121.6(4) 1_555 1_555 1_555 no
C15 C16 C24 119.6(4) 1_555 1_555 1_555 no
N2 C17 C18 117.8(4) 1_555 1_555 1_555 no
N2 C17 C22 123.1(4) 1_555 1_555 1_555 no
C18 C17 C22 119.0(4) 1_555 1_555 1_555 no
C17 C18 C19 120.8(4) 1_555 1_555 1_555 no
C18 C19 C20 118.8(4) 1_555 1_555 1_555 no
Cl2 C20 C19 116.4(4) 1_555 1_555 1_555 no
Cl2 C20 C21 120.6(4) 1_555 1_555 1_555 no
C19 C20 C21 123.0(4) 1_555 1_555 1_555 no
C20 C21 C22 119.0(4) 1_555 1_555 1_555 no
C17 C22 C21 119.3(4) 1_555 1_555 1_555 no
C17 C22 C23 117.9(4) 1_555 1_555 1_555 no
C21 C22 C23 122.8(4) 1_555 1_555 1_555 no
C7 C23 C22 118.9(4) 1_555 1_555 1_555 no
C7 C23 C30 121.0(4) 1_555 1_555 1_555 no
C22 C23 C30 120.1(3) 1_555 1_555 1_555 no
C16 C24 C25 120.2(3) 1_555 1_555 1_555 no
C16 C24 C29 120.8(3) 1_555 1_555 1_555 no
C25 C24 C29 119.0(3) 1_555 1_555 1_555 no
C24 C25 C26 120.6(3) 1_555 1_555 1_555 no
C25 C26 C27 119.9(3) 1_555 1_555 1_555 no
C26 C27 C28 120.0(4) 1_555 1_555 1_555 no
C27 C28 C29 119.9(3) 1_555 1_555 1_555 no
C24 C29 C28 120.6(3) 1_555 1_555 1_555 no
C23 C30 C31 120.6(3) 1_555 1_555 1_555 no
C23 C30 C35 120.3(3) 1_555 1_555 1_555 no
C31 C30 C35 119.0(3) 1_555 1_555 1_555 no
C30 C31 C32 120.6(3) 1_555 1_555 1_555 no
C31 C32 C33 119.9(3) 1_555 1_555 1_555 no
C32 C33 C34 120.0(4) 1_555 1_555 1_555 no
C33 C34 C35 119.9(3) 1_555 1_555 1_555 no
C30 C35 C34 120.6(3) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C13 1.739(5) 1_555 1_555 no
Cl2 C20 1.747(4) 1_555 1_555 no
N1 C2 1.330(6) 1_555 1_555 no
N1 C10 1.364(5) 1_555 1_555 no
N2 C6 1.319(5) 1_555 1_555 no
N2 C17 1.362(5) 1_555 1_555 no
C1 C2 1.501(6) 1_555 1_555 no
C1 C8 1.546(6) 1_555 1_555 no
C1 C9 1.526(7) 1_555 1_555 no
C2 C3 1.423(6) 1_555 1_555 no
C3 C4 1.508(6) 1_555 1_555 no
C3 C16 1.371(6) 1_555 1_555 no
C4 C5 1.531(6) 1_555 1_555 no
C5 C6 1.524(6) 1_555 1_555 no
C5 C9 1.513(7) 1_555 1_555 no
C6 C7 1.425(6) 1_555 1_555 no
C7 C8 1.497(6) 1_555 1_555 no
C7 C23 1.385(5) 1_555 1_555 no
C10 C11 1.407(6) 1_555 1_555 no
C10 C15 1.424(6) 1_555 1_555 no
C11 C12 1.365(6) 1_555 1_555 no
C12 C13 1.405(6) 1_555 1_555 no
C13 C14 1.368(7) 1_555 1_555 no
C14 C15 1.419(6) 1_555 1_555 no
C15 C16 1.419(6) 1_555 1_555 no
C16 C24 1.500(5) 1_555 1_555 no
C17 C18 1.414(6) 1_555 1_555 no
C17 C22 1.403(6) 1_555 1_555 no
C18 C19 1.367(6) 1_555 1_555 no
C19 C20 1.394(6) 1_555 1_555 no
C20 C21 1.345(6) 1_555 1_555 no
C21 C22 1.424(6) 1_555 1_555 no
C22 C23 1.425(6) 1_555 1_555 no
C23 C30 1.490(5) 1_555 1_555 no
C24 C25 1.383(3) 1_555 1_555 no
C24 C29 1.383(3) 1_555 1_555 no
C25 C26 1.382(4) 1_555 1_555 no
C26 C27 1.378(3) 1_555 1_555 no
C27 C28 1.378(3) 1_555 1_555 no
C28 C29 1.382(4) 1_555 1_555 no
C30 C31 1.383(3) 1_555 1_555 no
C30 C35 1.383(3) 1_555 1_555 no
C31 C32 1.382(4) 1_555 1_555 no
C32 C33 1.378(3) 1_555 1_555 no
C33 C34 1.378(3) 1_555 1_555 no
C34 C35 1.382(4) 1_555 1_555 no
