#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511089.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_4511089
loop_
_publ_author_name
'Ashmore, Jason'
'Bishop, Roger'
'Craig, Donald C.'
'Scudder, Marcia L.'
_publ_section_title
;
 Formation of Diquinoline Molecular Bricks and Their Assembly into Lattice
 Inclusion Compounds
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2742
_journal_paper_doi               10.1021/cg801377e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C35 H24 Br2 N2,C Cl4'
_chemical_formula_sum            'C36 H24 Br2 Cl4 N2'
_chemical_formula_weight         786.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                106.05(2)
_cell_angle_beta                 100.82(3)
_cell_angle_gamma                91.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.376(5)
_cell_length_b                   10.617(5)
_cell_length_c                   15.919(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1648.4(14)
_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_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6132
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4271
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.007
_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         0.062
_reflns_number_gt                4271
_reflns_number_total             5777
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg801377e_si_006.cif
_cod_data_source_block           DRB296
_cod_original_cell_volume        1648(1)
_cod_database_code               4511089
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_type_symbol
_atom_site_occupancy
Br1 0.43786(6) 0.69833(5) 0.56092(3) 0.0517(2) Uani Br 1.0
Br2 0.94036(6) 0.86259(6) 0.90261(4) 0.0645(2) Uani Br 1.0
N1 0.7409(4) 0.4583(4) 0.7035(3) 0.0370(5) Uani N 1.0
N2 0.4593(4) 0.8392(4) 0.8710(3) 0.0420(7) Uani N 1.0
C1 0.7651(5) 0.6932(5) 0.7482(3) 0.0385(6) Uani C 1.0
C2 0.6778(4) 0.5647(4) 0.7095(3) 0.0339(6) Uani C 1.0
C3 0.5379(4) 0.5626(4) 0.6860(3) 0.0326(7) Uani C 1.0
C4 0.4762(5) 0.6890(5) 0.6865(3) 0.0361(6) Uani C 1.0
C5 0.5641(5) 0.8110(5) 0.7462(3) 0.0391(5) Uani C 1.0
C6 0.5665(5) 0.8065(5) 0.8415(3) 0.0381(5) Uani C 1.0
C7 0.6753(5) 0.7595(5) 0.8907(3) 0.0387(4) Uani C 1.0
C8 0.7927(5) 0.7206(5) 0.8499(3) 0.0404(4) Uani C 1.0
C9 0.7014(5) 0.8080(5) 0.7236(3) 0.0416(7) Uani C 1.0
C10 0.6665(5) 0.3388(5) 0.6730(3) 0.0377(5) Uani C 1.0
C11 0.7353(5) 0.2233(5) 0.6601(3) 0.0460(5) Uani C 1.0
C12 0.6654(6) 0.1025(5) 0.6316(4) 0.0517(9) Uani C 1.0
C13 0.5277(6) 0.0895(5) 0.6155(4) 0.050(1) Uani C 1.0
C14 0.4596(5) 0.1984(5) 0.6266(3) 0.0430(7) Uani C 1.0
C15 0.5278(5) 0.3260(5) 0.6542(3) 0.0363(5) Uani C 1.0
C16 0.4636(4) 0.4445(4) 0.6621(3) 0.0339(6) Uani C 1.0
C17 0.4481(5) 0.8291(5) 0.9525(3) 0.0458(7) Uani C 1.0
C18 0.3333(5) 0.8650(6) 0.9837(4) 0.055(1) Uani C 1.0
C19 0.3174(6) 0.8532(6) 1.0644(4) 0.064(2) Uani C 1.0
C20 0.4155(6) 0.8058(6) 1.1179(4) 0.064(2) Uani C 1.0
C21 0.5295(6) 0.7695(6) 1.0902(4) 0.056(1) Uani C 1.0
C22 0.5502(5) 0.7797(5) 1.0061(3) 0.0465(6) Uani C 1.0
C23 0.6651(5) 0.7436(5) 0.9723(3) 0.0432(4) Uani C 1.0
C24 0.3154(4) 0.4377(3) 0.6413(2) 0.040(1) Uani C 1.0
C25 0.2479(4) 0.4825(4) 0.7099(3) 0.058(1) Uani C 1.0
C26 0.1105(4) 0.4786(5) 0.6901(4) 0.078(2) Uani C 1.0
C27 0.0428(5) 0.4308(4) 0.6034(3) 0.079(2) Uani C 1.0
C28 0.1084(4) 0.3864(4) 0.5353(4) 0.076(1) Uani C 1.0
C29 0.2458(4) 0.3895(4) 0.5537(3) 0.056(1) Uani C 1.0
C30 0.7715(4) 0.6893(4) 1.0250(3) 0.051(2) Uani C 1.0
C31 0.7661(5) 0.5552(4) 1.0160(3) 0.071(2) Uani C 1.0
C32 0.8687(6) 0.5045(5) 1.0634(4) 0.094(3) Uani C 1.0
C33 0.9741(5) 0.5869(5) 1.1184(3) 0.094(3) Uani C 1.0
C34 0.9805(4) 0.7194(6) 1.1277(3) 0.086(2) Uani C 1.0
C35 0.8788(5) 0.7719(4) 1.0809(3) 0.066(2) Uani C 1.0
C1Ct 0.12482(10) 0.98324(11) 0.65719(7) 0.0657(8) Uani C 1.0
Cl1Ct 0.15653(16) 0.90978(16) 0.55141(9) 0.0912(9) Uani Cl 1.0
Cl2Ct 0.2454(2) 0.9490(2) 0.7384(1) 0.0979(5) Uani Cl 1.0
Cl3Ct -0.0299(1) 0.9208(2) 0.6635(1) 0.116(1) Uani Cl 1.0
Cl4Ct 0.1272(2) 1.1534(1) 0.6755(1) 0.105(1) Uani Cl 1.0
HC1 0.8500 0.6827 0.7271 0.043 Uani H 1.0
HC4 0.3913 0.6865 0.7074 0.038 Uani H 1.0
HC5 0.5241 0.8919 0.7372 0.045 Uani H 1.0
HC8 0.8219 0.6390 0.8645 0.042 Uani H 1.0
H1C9 0.6935 0.7964 0.6582 0.045 Uani H 1.0
H2C9 0.7560 0.8922 0.7584 0.047 Uani H 1.0
HC11 0.8337 0.2306 0.6718 0.051 Uani H 1.0
HC12 0.7138 0.0215 0.6220 0.061 Uani H 1.0
HC13 0.4789 0.0000 0.5958 0.058 Uani H 1.0
HC14 0.3611 0.1884 0.6153 0.046 Uani H 1.0
HC18 0.2624 0.8996 0.9466 0.059 Uani H 1.0
HC19 0.2346 0.8788 1.0856 0.073 Uani H 1.0
HC20 0.4021 0.7983 1.1770 0.075 Uani H 1.0
HC21 0.5985 0.7357 1.1291 0.062 Uani H 1.0
HC25 0.2974 0.5173 0.7731 0.074 Uani H 1.0
HC26 0.0615 0.5107 0.7392 0.109 Uani H 1.0
HC27 -0.0555 0.4284 0.5897 0.103 Uani H 1.0
HC28 0.0579 0.3518 0.4723 0.105 Uani H 1.0
HC29 0.2938 0.3571 0.5041 0.072 Uani H 1.0
HC31 0.6891 0.4951 0.9759 0.089 Uani H 1.0
HC32 0.8652 0.4081 1.0572 0.131 Uani H 1.0
HC33 1.0472 0.5500 1.1521 0.119 Uani H 1.0
HC34 1.0579 0.7785 1.1680 0.115 Uani H 1.0
HC35 0.8834 0.8686 1.0876 0.082 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 117.4(4) 1_555 1_555 1_555 no
C6 N2 C17 119.3(4) 1_555 1_555 1_555 no
C2 C1 C8 106.6(4) 1_555 1_555 1_555 no
C2 C1 C9 113.0(4) 1_555 1_555 1_555 no
C8 C1 C9 109.3(4) 1_555 1_555 1_555 no
N1 C2 C1 114.7(4) 1_555 1_555 1_555 no
N1 C2 C3 123.8(4) 1_555 1_555 1_555 no
C1 C2 C3 121.5(4) 1_555 1_555 1_555 no
C2 C3 C4 119.6(4) 1_555 1_555 1_555 no
C2 C3 C16 118.7(4) 1_555 1_555 1_555 no
C4 C3 C16 121.8(4) 1_555 1_555 1_555 no
Br1 C4 C3 107.3(3) 1_555 1_555 1_555 no
Br1 C4 C5 109.5(3) 1_555 1_555 1_555 no
C3 C4 C5 113.2(4) 1_555 1_555 1_555 no
C4 C5 C6 105.1(4) 1_555 1_555 1_555 no
C4 C5 C9 110.0(4) 1_555 1_555 1_555 no
C6 C5 C9 112.7(4) 1_555 1_555 1_555 no
N2 C6 C5 114.9(4) 1_555 1_555 1_555 no
N2 C6 C7 123.7(4) 1_555 1_555 1_555 no
C5 C6 C7 121.3(4) 1_555 1_555 1_555 no
C6 C7 C8 119.6(4) 1_555 1_555 1_555 no
C6 C7 C23 118.5(4) 1_555 1_555 1_555 no
C8 C7 C23 121.8(4) 1_555 1_555 1_555 no
Br2 C8 C1 108.1(3) 1_555 1_555 1_555 no
Br2 C8 C7 109.9(3) 1_555 1_555 1_555 no
C1 C8 C7 113.8(4) 1_555 1_555 1_555 no
C1 C9 C5 108.1(4) 1_555 1_555 1_555 no
N1 C10 C11 117.4(4) 1_555 1_555 1_555 no
N1 C10 C15 123.3(4) 1_555 1_555 1_555 no
C11 C10 C15 119.3(4) 1_555 1_555 1_555 no
C10 C11 C12 119.4(5) 1_555 1_555 1_555 no
C11 C12 C13 121.4(5) 1_555 1_555 1_555 no
C12 C13 C14 120.3(5) 1_555 1_555 1_555 no
C13 C14 C15 120.3(5) 1_555 1_555 1_555 no
C10 C15 C14 119.2(4) 1_555 1_555 1_555 no
C10 C15 C16 117.0(4) 1_555 1_555 1_555 no
C14 C15 C16 123.7(4) 1_555 1_555 1_555 no
C3 C16 C15 119.4(4) 1_555 1_555 1_555 no
C3 C16 C24 120.8(4) 1_555 1_555 1_555 no
C15 C16 C24 119.8(4) 1_555 1_555 1_555 no
N2 C17 C18 118.9(5) 1_555 1_555 1_555 no
N2 C17 C22 121.3(5) 1_555 1_555 1_555 no
C18 C17 C22 119.7(5) 1_555 1_555 1_555 no
C17 C18 C19 120.5(6) 1_555 1_555 1_555 no
C18 C19 C20 120.9(5) 1_555 1_555 1_555 no
C19 C20 C21 120.8(5) 1_555 1_555 1_555 no
C20 C21 C22 120.3(5) 1_555 1_555 1_555 no
C17 C22 C21 117.8(5) 1_555 1_555 1_555 no
C17 C22 C23 118.3(5) 1_555 1_555 1_555 no
C21 C22 C23 123.9(5) 1_555 1_555 1_555 no
C7 C23 C22 118.9(5) 1_555 1_555 1_555 no
C7 C23 C30 121.3(4) 1_555 1_555 1_555 no
C22 C23 C30 119.8(4) 1_555 1_555 1_555 no
C16 C24 C25 119.9(3) 1_555 1_555 1_555 no
C16 C24 C29 120.3(3) 1_555 1_555 1_555 no
C25 C24 C29 119.8(4) 1_555 1_555 1_555 no
C24 C25 C26 119.7(3) 1_555 1_555 1_555 no
C25 C26 C27 120.1(4) 1_555 1_555 1_555 no
C26 C27 C28 120.7(4) 1_555 1_555 1_555 no
C27 C28 C29 120.1(4) 1_555 1_555 1_555 no
C24 C29 C28 119.7(3) 1_555 1_555 1_555 no
C23 C30 C31 120.1(4) 1_555 1_555 1_555 no
C23 C30 C35 120.1(4) 1_555 1_555 1_555 no
C31 C30 C35 119.8(4) 1_555 1_555 1_555 no
C30 C31 C32 119.7(3) 1_555 1_555 1_555 no
C31 C32 C33 120.1(4) 1_555 1_555 1_555 no
C32 C33 C34 120.7(4) 1_555 1_555 1_555 no
C33 C34 C35 120.1(4) 1_555 1_555 1_555 no
C30 C35 C34 119.7(3) 1_555 1_555 1_555 no
Cl1Ct C1Ct Cl2Ct 109.47 1_555 1_555 1_555 no
Cl1Ct C1Ct Cl3Ct 109.47 1_555 1_555 1_555 no
Cl1Ct C1Ct Cl4Ct 109.47 1_555 1_555 1_555 no
Cl2Ct C1Ct Cl3Ct 109.47 1_555 1_555 1_555 no
Cl2Ct C1Ct Cl4Ct 109.47 1_555 1_555 1_555 no
Cl3Ct C1Ct Cl4Ct 109.47 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
Br1 C4 1.994(5) 1_555 1_555 no
Br2 C8 1.996(5) 1_555 1_555 no
N1 C2 1.315(6) 1_555 1_555 no
N1 C10 1.375(6) 1_555 1_555 no
N2 C6 1.308(6) 1_555 1_555 no
N2 C17 1.357(6) 1_555 1_555 no
C1 C2 1.517(6) 1_555 1_555 no
C1 C8 1.532(7) 1_555 1_555 no
C1 C9 1.517(6) 1_555 1_555 no
C2 C3 1.427(6) 1_555 1_555 no
C3 C4 1.506(6) 1_555 1_555 no
C3 C16 1.367(6) 1_555 1_555 no
C4 C5 1.525(7) 1_555 1_555 no
C5 C6 1.527(6) 1_555 1_555 no
C5 C9 1.532(7) 1_555 1_555 no
C6 C7 1.436(6) 1_555 1_555 no
C7 C8 1.503(7) 1_555 1_555 no
C7 C23 1.377(7) 1_555 1_555 no
C10 C11 1.426(6) 1_555 1_555 no
C10 C15 1.408(6) 1_555 1_555 no
C11 C12 1.366(7) 1_555 1_555 no
C12 C13 1.399(8) 1_555 1_555 no
C13 C14 1.363(7) 1_555 1_555 no
C14 C15 1.421(7) 1_555 1_555 no
C15 C16 1.430(6) 1_555 1_555 no
C16 C24 1.506(6) 1_555 1_555 no
C17 C18 1.401(7) 1_555 1_555 no
C17 C22 1.439(7) 1_555 1_555 no
C18 C19 1.363(8) 1_555 1_555 no
C19 C20 1.401(9) 1_555 1_555 no
C20 C21 1.369(8) 1_555 1_555 no
C21 C22 1.427(7) 1_555 1_555 no
C22 C23 1.419(7) 1_555 1_555 no
C23 C30 1.490(6) 1_555 1_555 no
C24 C25 1.389(3) 1_555 1_555 no
C24 C29 1.389(3) 1_555 1_555 no
C25 C26 1.398(4) 1_555 1_555 no
C26 C27 1.370(4) 1_555 1_555 no
C27 C28 1.370(4) 1_555 1_555 no
C28 C29 1.398(4) 1_555 1_555 no
C30 C31 1.389(3) 1_555 1_555 no
C30 C35 1.389(3) 1_555 1_555 no
C31 C32 1.398(4) 1_555 1_555 no
C32 C33 1.370(4) 1_555 1_555 no
C33 C34 1.370(4) 1_555 1_555 no
C34 C35 1.398(4) 1_555 1_555 no
C1Ct Cl1Ct 1.747(1) 1_555 1_555 no
C1Ct Cl2Ct 1.747(1) 1_555 1_555 no
C1Ct Cl3Ct 1.747(1) 1_555 1_555 no
C1Ct Cl4Ct 1.747(1) 1_555 1_555 no
