#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209650.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_7209650
loop_
_publ_author_name
'Wang, Lei'
'Zhao, Lei'
'Hu, Yanjing'
'Wang, Wenqiang'
'Chen, Ruixin'
'Yang, Yu'
_publ_section_title
;
 A cooperation molecular recognition study: syntheses and analysis of
 supramolecular assemblies of tetrafluoroterephthalic acid with some aza
 compounds
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2835
_journal_paper_doi               10.1039/c3ce26865a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C30 H24 F8 N4 O8'
_chemical_formula_sum            'C30 H24 F8 N4 O8'
_chemical_formula_weight         720.53
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.273(10)
_cell_angle_beta                 107.452(9)
_cell_angle_gamma                110.288(9)
_cell_formula_units_Z            1
_cell_length_a                   8.781(5)
_cell_length_b                   10.066(7)
_cell_length_c                   10.289(6)
_cell_measurement_temperature    296(2)
_cell_volume                     777.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 12.00cm
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4325
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.0001
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0467
_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)+(0.0633P)²+0.3730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                1821
_reflns_number_total             3100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26865a.txt
_cod_data_source_block           w2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
F1 F 0.3200(3) 0.6489(2) 0.37925(19) 0.0629(6) Uani 1 1 d
F2 F 0.5807(3) 0.5144(2) 0.77822(18) 0.0671(6) Uani 1 1 d
O4 O 0.2315(3) 0.6498(2) 0.6262(2) 0.0557(6) Uani 1 1 d
H4 H 0.2095 0.7034 0.6797 0.080 Uiso 1 1 calc
N1 N -0.0941(4) 0.5913(3) 0.2201(3) 0.0566(7) Uani 1 1 d
H1 H -0.0432 0.5327 0.2143 0.080 Uiso 1 1 calc
C8 C 0.4481(4) 0.5874(3) 0.5839(3) 0.0401(7) Uani 1 1 d
C13 C -0.2640(4) 0.7762(3) 0.2384(3) 0.0454(7) Uani 1 1 d
N2 N -0.3500(3) 0.8618(3) 0.2452(3) 0.0541(7) Uani 1 1 d
C12 C -0.1529(4) 0.7604(3) 0.3616(3) 0.0536(8) Uani 1 1 d
H12 H -0.1355 0.8132 0.4517 0.080 Uiso 1 1 calc
C7 C 0.5425(4) 0.5117(3) 0.6405(3) 0.0446(7) Uani 1 1 d
O3 O 0.5065(3) 0.7779(3) 0.7844(3) 0.0929(10) Uani 1 1 d
C6 C 0.3972(4) 0.6831(4) 0.6763(3) 0.0498(8) Uani 1 1 d
C15 C -0.1947(4) 0.6049(4) 0.1009(3) 0.0540(8) Uani 1 1 d
H15 H -0.2065 0.5519 0.0129 0.080 Uiso 1 1 calc
C5 C 0.4068(4) 0.5738(3) 0.4408(3) 0.0433(7) Uani 1 1 d
C14 C -0.2798(4) 0.6939(4) 0.1054(3) 0.0514(8) Uani 1 1 d
H14 H -0.3490 0.7012 0.0210 0.080 Uiso 1 1 calc
C10 C -0.3357(5) 0.9460(4) 0.3816(4) 0.0702(11) Uani 1 1 d
H10A H -0.4063 1.0007 0.3645 0.080 Uiso 1 1 calc
H10B H -0.2152 1.0135 0.4368 0.080 Uiso 1 1 calc
H10C H -0.3763 0.8789 0.4328 0.080 Uiso 1 1 calc
C11 C -0.0720(5) 0.6689(4) 0.3490(3) 0.0575(9) Uani 1 1 d
H11 H 0.0000 0.6596 0.4309 0.080 Uiso 1 1 calc
C9 C -0.4641(5) 0.8742(4) 0.1164(4) 0.0728(11) Uani 1 1 d
H9A H -0.5141 0.9404 0.1420 0.080 Uiso 1 1 calc
H9B H -0.5567 0.7781 0.0604 0.080 Uiso 1 1 calc
H9C H -0.3968 0.9121 0.0618 0.080 Uiso 1 1 calc
F3 F 0.1313(3) 0.0798(2) 0.28901(19) 0.0694(6) Uani 1 1 d
F4 F -0.1750(3) 0.1382(2) -0.1462(2) 0.0658(6) Uani 1 1 d
O1 O -0.1287(4) 0.1978(3) 0.2425(3) 0.0780(8) Uani 1 1 d
C2 C -0.0244(4) 0.1159(3) 0.0761(3) 0.0418(7) Uani 1 1 d
O2 O -0.0062(4) 0.3594(3) 0.1402(3) 0.0773(8) Uani 1 1 d
C3 C -0.0866(4) 0.0720(3) -0.0707(3) 0.0450(7) Uani 1 1 d
C4 C -0.0545(4) 0.2382(4) 0.1592(3) 0.0494(8) Uani 1 1 d
C1 C 0.0636(4) 0.0416(3) 0.1448(3) 0.0452(7) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C6 O4 H4 109.5 . .
C15 N1 C11 120.5(3) . .
C15 N1 H1 119.8 . .
C11 N1 H1 119.8 . .
C5 C8 C7 116.5(2) . .
C5 C8 C6 122.3(3) . .
C7 C8 C6 121.1(3) . .
N2 C13 C12 122.8(3) . .
N2 C13 C14 121.4(3) . .
C12 C13 C14 115.8(3) . .
C13 N2 C9 121.2(3) . .
C13 N2 C10 121.8(3) . .
C9 N2 C10 117.0(3) . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
F2 C7 C5 117.9(3) . 2_666
F2 C7 C8 119.8(2) . .
C5 C7 C8 122.2(3) 2_666 .
O3 C6 O4 126.7(3) . .
O3 C6 C8 120.7(3) . .
O4 C6 C8 112.6(3) . .
N1 C15 C14 121.6(3) . .
N1 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
F1 C5 C7 118.9(3) . 2_666
F1 C5 C8 119.8(2) . .
C7 C5 C8 121.3(3) 2_666 .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 C12 121.1(3) . .
N1 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 C2 C3 116.5(2) . .
C1 C2 C4 121.5(3) . .
C3 C2 C4 122.0(3) . .
F4 C3 C2 120.4(2) . .
F4 C3 C1 118.1(3) . 2
C2 C3 C1 121.5(3) . 2
O2 C4 O1 127.6(3) . .
O2 C4 C2 119.0(3) . .
O1 C4 C2 113.4(3) . .
F3 C1 C2 120.1(2) . .
F3 C1 C3 117.9(3) . 2
C2 C1 C3 121.9(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C5 1.348(3) .
F2 C7 1.348(3) .
O4 C6 1.285(4) .
O4 H4 0.8200 .
N1 C15 1.337(4) .
N1 C11 1.347(4) .
N1 H1 0.8600 .
C8 C5 1.378(4) .
C8 C7 1.379(4) .
C8 C6 1.513(4) .
C13 N2 1.335(4) .
C13 C12 1.419(4) .
C13 C14 1.420(4) .
N2 C9 1.455(4) .
N2 C10 1.463(4) .
C12 C11 1.356(4) .
C12 H12 0.9300 .
C7 C5 1.377(4) 2_666
O3 C6 1.205(4) .
C15 C14 1.355(4) .
C15 H15 0.9300 .
C5 C7 1.377(4) 2_666
C14 H14 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
F3 C1 1.354(3) .
F4 C3 1.346(3) .
O1 C4 1.260(4) .
C2 C1 1.378(4) .
C2 C3 1.378(4) .
C2 C4 1.529(4) .
O2 C4 1.214(4) .
C3 C1 1.379(4) 2
C1 C3 1.379(4) 2
