#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/20/7052003.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_7052003
loop_
_publ_author_name
'Cinčić, Dominik'
'Friščić, Tomislav'
'Jones, William'
_publ_section_title
;
 A cocrystallisation-based strategy to construct isostructural solids
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1776
_journal_paper_doi               10.1039/b805816d
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C6 F5 I, C13 H9 N'
_chemical_formula_sum            'C19 H9 F5 I N'
_chemical_formula_weight         473.17
_chemical_name_common            'iodopentafluorobenzene-acridine 1/1'
_chemical_name_systematic
;
iodopentafluorobenzene-acridine 1/1
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.2460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9525(3)
_cell_length_b                   7.2187(2)
_cell_length_c                   14.9464(3)
_cell_measurement_reflns_used    8629
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      1.02
_cell_volume                     1640.50(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10457
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0147P)²+1.3685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                4746
_reflns_number_total             5306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805816d.txt
_cod_data_source_block           ipb-acr
_cod_original_cell_volume        1640.49(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
I1 I 0.262246(7) 0.436762(15) 0.279538(7) 0.01946(4) Uani 1 1 d . . .
F1 F 0.16720(7) 0.56093(16) 0.41596(9) 0.0266(2) Uani 1 1 d . . .
F2 F 0.22513(8) 0.57591(18) 0.61503(9) 0.0324(3) Uani 1 1 d . . .
F3 F 0.39246(9) 0.4756(2) 0.73920(8) 0.0340(3) Uani 1 1 d . . .
F4 F 0.50234(7) 0.35414(19) 0.66314(9) 0.0323(3) Uani 1 1 d . . .
F5 F 0.44586(7) 0.33800(17) 0.46409(8) 0.0256(2) Uani 1 1 d . . .
N1 N 0.20531(10) 0.4158(2) 0.06611(11) 0.0186(3) Uani 1 1 d . . .
C1 C 0.12217(11) 0.3626(2) 0.00424(12) 0.0183(3) Uani 1 1 d . . .
C2 C 0.08756(11) 0.3753(2) -0.10265(12) 0.0191(3) Uani 1 1 d . . .
C3 C -0.00143(12) 0.3187(3) -0.16281(14) 0.0256(4) Uani 1 1 d . . .
H3 H -0.0256 0.3281 -0.2334 0.031 Uiso 1 1 calc R . .
C4 C -0.05153(12) 0.2517(3) -0.12009(15) 0.0270(4) Uani 1 1 d . . .
H4 H -0.1104 0.2146 -0.1610 0.032 Uiso 1 1 calc R . .
C5 C -0.01654(12) 0.2366(3) -0.01451(15) 0.0264(4) Uani 1 1 d . . .
H5 H -0.0522 0.1884 0.0143 0.032 Uiso 1 1 calc R . .
C6 C 0.06750(12) 0.2903(3) 0.04564(14) 0.0227(3) Uani 1 1 d . . .
H6 H 0.0898 0.2794 0.1160 0.027 Uiso 1 1 calc R . .
C7 C 0.25769(11) 0.4788(2) 0.02620(12) 0.0171(3) Uani 1 1 d . . .
C8 C 0.22867(11) 0.4935(2) -0.07970(12) 0.0173(3) Uani 1 1 d . . .
C9 C 0.28864(12) 0.5551(2) -0.11622(13) 0.0208(3) Uani 1 1 d . . .
H9 H 0.2697 0.5644 -0.1861 0.025 Uiso 1 1 calc R . .
C10 C 0.37300(13) 0.6012(3) -0.05221(14) 0.0235(3) Uani 1 1 d . . .
H10 H 0.4125 0.6415 -0.0776 0.028 Uiso 1 1 calc R . .
C11 C 0.40179(12) 0.5888(2) 0.05277(14) 0.0225(3) Uani 1 1 d . . .
H11 H 0.4605 0.6218 0.0969 0.027 Uiso 1 1 calc R . .
C12 C 0.34626(12) 0.5303(2) 0.09099(13) 0.0206(3) Uani 1 1 d . . .
H12 H 0.3667 0.5238 0.1612 0.025 Uiso 1 1 calc R . .
C13 C 0.14202(12) 0.4417(2) -0.14215(13) 0.0204(3) Uani 1 1 d . . .
H13 H 0.1204 0.4522 -0.2124 0.024 Uiso 1 1 calc R . .
C14 C 0.30499(11) 0.4488(2) 0.43401(12) 0.0171(3) Uani 1 1 d . . .
C15 C 0.25047(11) 0.5085(2) 0.47503(13) 0.0189(3) Uani 1 1 d . . .
C16 C 0.27903(12) 0.5175(3) 0.57704(13) 0.0213(3) Uani 1 1 d . . .
C17 C 0.36409(12) 0.4660(3) 0.64030(13) 0.0218(3) Uani 1 1 d . . .
C18 C 0.41994(11) 0.4063(2) 0.60175(13) 0.0209(3) Uani 1 1 d . . .
C19 C 0.39012(11) 0.3978(2) 0.49903(13) 0.0191(3) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C7 N1 C1 118.89(15) . . ?
N1 C1 C6 119.23(15) . . ?
N1 C1 C2 121.97(16) . . ?
C6 C1 C2 118.79(15) . . ?
C13 C2 C3 123.19(16) . . ?
C13 C2 C1 118.29(15) . . ?
C3 C2 C1 118.52(17) . . ?
C4 C3 C2 120.71(17) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.54(17) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.75(18) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.67(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C12 119.19(15) . . ?
N1 C7 C8 122.67(15) . . ?
C12 C7 C8 118.13(16) . . ?
C13 C8 C9 123.09(16) . . ?
C13 C8 C7 117.49(16) . . ?
C9 C8 C7 119.41(15) . . ?
C10 C9 C8 120.86(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.96(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.05(17) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.58(16) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C2 C13 C8 120.68(16) . . ?
C2 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 117.65(15) . . ?
C15 C14 I1 121.87(12) . . ?
C19 C14 I1 120.48(13) . . ?
F1 C15 C16 117.67(16) . . ?
F1 C15 C14 120.58(15) . . ?
C16 C15 C14 121.75(16) . . ?
F2 C16 C17 119.76(16) . . ?
F2 C16 C15 120.70(16) . . ?
C17 C16 C15 119.54(17) . . ?
F3 C17 C18 120.02(17) . . ?
F3 C17 C16 119.91(17) . . ?
C18 C17 C16 120.07(16) . . ?
F4 C18 C17 120.14(16) . . ?
F4 C18 C19 120.21(17) . . ?
C17 C18 C19 119.64(16) . . ?
F5 C19 C14 120.55(16) . . ?
F5 C19 C18 118.11(15) . . ?
C14 C19 C18 121.34(16) . . ?
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
I1 C14 2.0937(16) . ?
F1 C15 1.3465(19) . ?
F2 C16 1.339(2) . ?
F3 C17 1.339(2) . ?
F4 C18 1.342(2) . ?
F5 C19 1.337(2) . ?
N1 C7 1.349(2) . ?
N1 C1 1.355(2) . ?
C1 C6 1.422(2) . ?
C1 C2 1.441(2) . ?
C2 C13 1.383(3) . ?
C2 C3 1.432(2) . ?
C3 C4 1.358(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.430(2) . ?
C7 C8 1.439(2) . ?
C8 C13 1.399(2) . ?
C8 C9 1.421(2) . ?
C9 C10 1.364(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C19 1.387(2) . ?
C15 C16 1.382(2) . ?
C16 C17 1.380(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.389(2) . ?
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
C7 N1 C1 C6 177.96(16) . . . . ?
C7 N1 C1 C2 -1.4(2) . . . . ?
N1 C1 C2 C13 0.8(3) . . . . ?
C6 C1 C2 C13 -178.49(16) . . . . ?
N1 C1 C2 C3 -179.12(17) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
C13 C2 C3 C4 178.94(19) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
N1 C1 C6 C5 179.66(17) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C1 N1 C7 C12 -178.30(16) . . . . ?
C1 N1 C7 C8 0.5(2) . . . . ?
N1 C7 C8 C13 0.8(2) . . . . ?
C12 C7 C8 C13 179.65(16) . . . . ?
N1 C7 C8 C9 -177.81(16) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C13 C8 C9 C10 -178.87(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
N1 C7 C12 C11 177.82(16) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
C3 C2 C13 C8 -179.47(17) . . . . ?
C1 C2 C13 C8 0.6(3) . . . . ?
C9 C8 C13 C2 177.23(16) . . . . ?
C7 C8 C13 C2 -1.3(2) . . . . ?
C19 C14 C15 F1 179.66(16) . . . . ?
I1 C14 C15 F1 0.1(2) . . . . ?
C19 C14 C15 C16 0.0(3) . . . . ?
I1 C14 C15 C16 -179.57(14) . . . . ?
F1 C15 C16 F2 0.2(3) . . . . ?
C14 C15 C16 F2 179.91(17) . . . . ?
F1 C15 C16 C17 -179.64(16) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
F2 C16 C17 F3 -0.3(3) . . . . ?
C15 C16 C17 F3 179.54(17) . . . . ?
F2 C16 C17 C18 -179.83(17) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
F3 C17 C18 F4 1.3(3) . . . . ?
C16 C17 C18 F4 -179.22(17) . . . . ?
F3 C17 C18 C19 -179.65(17) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C15 C14 C19 F5 179.64(16) . . . . ?
I1 C14 C19 F5 -0.8(2) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
I1 C14 C19 C18 179.46(13) . . . . ?
F4 C18 C19 F5 -0.5(3) . . . . ?
C17 C18 C19 F5 -179.56(16) . . . . ?
F4 C18 C19 C14 179.26(16) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652924
