#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/87/1518754.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_1518754
loop_
_publ_author_name
'Tomson, Neil C.'
'Williams, Kamille D.'
'Dai, Xuliang'
'Sproules, Stephen'
'DeBeer, Serena'
'Warren, Timothy H.'
'Wieghardt, Karl'
_publ_section_title
;
 Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent
 metal--ligand interactions
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2474
_journal_paper_doi               10.1039/C4SC03294B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C16 H6 F12 N2'
_chemical_formula_sum            'C16 H6 F12 N2'
_chemical_formula_weight         454.20
_chemical_name_common            ArFN=NArF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-27 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.710(3)
_cell_length_b                   36.710(3)
_cell_length_c                   4.9148(6)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.030
_cell_measurement_theta_min      4.961
_cell_volume                     6623.3(11)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'X-SEED: L.J. Barbour, J. Supramol. Chem. 2001, 1, 189-191 and POV-ray: http://www.povray.org/'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18954
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0515
_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)+(0.0947P)²+0.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                2173
_reflns_number_total             3634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03294b2.cif
_cod_data_source_block           ArFN=ArF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518753--1518754.cif.
;
_cod_original_cell_volume        6623.4(12)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               1518754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
F8 F 0.59924(5) 0.73622(5) 0.0914(4) 0.0396(5) Uani 1 1 d .
N2 N 0.61767(6) 0.86003(6) 0.8759(5) 0.0220(5) Uani 1 1 d .
F9 F 0.57058(5) 0.74147(5) 0.4691(4) 0.0389(5) Uani 1 1 d .
F7 F 0.55876(5) 0.77760(5) 0.1396(4) 0.0418(5) Uani 1 1 d .
N1 N 0.64182(6) 0.88127(6) 0.9592(5) 0.0236(6) Uani 1 1 d .
F10 F 0.71670(5) 0.79850(7) 0.0217(4) 0.0550(7) Uani 1 1 d .
C5 C 0.58597(7) 0.93046(7) 1.4746(6) 0.0211(6) Uani 1 1 d .
C8 C 0.54891(8) 0.92925(8) 1.5999(6) 0.0243(7) Uani 1 1 d .
C10 C 0.60418(7) 0.81130(7) 0.5698(6) 0.0215(6) Uani 1 1 d .
H10 H 0.5804 0.8118 0.6353 0.026 Uiso 1 1 calc R
C4 C 0.61024(7) 0.95789(7) 1.5490(6) 0.0226(6) Uani 1 1 d .
H4 H 0.6036 0.9753 1.6771 0.027 Uiso 1 1 calc R
C12 C 0.64938(7) 0.78530(7) 0.2714(6) 0.0206(6) Uani 1 1 d .
H12 H 0.6559 0.7685 0.1383 0.025 Uiso 1 1 calc R
C3 C 0.64451(8) 0.95878(7) 1.4285(6) 0.0225(6) Uani 1 1 d .
F12 F 0.73085(7) 0.83896(7) 0.3047(7) 0.0976(12) Uani 1 1 d .
C1 C 0.62951(7) 0.90610(7) 1.1621(6) 0.0197(6) Uani 1 1 d .
C13 C 0.67497(8) 0.81000(7) 0.3758(6) 0.0216(6) Uani 1 1 d .
C9 C 0.62993(7) 0.83548(7) 0.6711(6) 0.0206(6) Uani 1 1 d .
C11 C 0.61393(7) 0.78647(7) 0.3714(6) 0.0204(6) Uani 1 1 d .
C7 C 0.67019(9) 0.98885(8) 1.5040(7) 0.0297(7) Uani 1 1 d .
C16 C 0.71363(8) 0.80787(8) 0.2775(7) 0.0270(7) Uani 1 1 d .
C15 C 0.58559(8) 0.76043(8) 0.2678(6) 0.0244(7) Uani 1 1 d .
C6 C 0.59502(7) 0.90497(7) 1.2815(6) 0.0204(6) Uani 1 1 d .
H6 H 0.5784 0.8871 1.2307 0.024 Uiso 1 1 calc R
C14 C 0.66567(7) 0.83475(7) 0.5725(6) 0.0208(6) Uani 1 1 d .
H14 H 0.6830 0.8509 0.6400 0.025 Uiso 1 1 calc R
F11 F 0.73294(6) 0.78436(9) 0.4139(6) 0.0903(11) Uani 1 1 d .
C2 C 0.65435(7) 0.93297(7) 1.2375(6) 0.0233(7) Uani 1 1 d .
H2 H 0.6774 0.9335 1.1596 0.028 Uiso 1 1 calc R
F6 F 0.53856(6) 0.89483(5) 1.6492(5) 0.0548(7) Uani 1 1 d .
F4 F 0.52345(5) 0.94326(6) 1.4416(4) 0.0477(6) Uani 1 1 d .
F5 F 0.54684(5) 0.94646(5) 1.8368(4) 0.0386(5) Uani 1 1 d .
F3 F 0.67589(8) 0.99089(7) 1.7697(5) 0.0756(9) Uani 1 1 d .
F2 F 0.70274(5) 0.98524(5) 1.3917(5) 0.0477(6) Uani 1 1 d .
F1 F 0.65807(5) 1.02129(5) 1.4230(6) 0.0530(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'
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
N1 N2 C9 113.7(2)
N2 N1 C1 113.8(2)
C6 C5 C4 121.2(3)
C6 C5 C8 119.0(2)
C4 C5 C8 119.7(3)
F4 C8 F5 106.9(2)
F4 C8 F6 105.8(3)
F5 C8 F6 105.9(3)
F4 C8 C5 113.0(3)
F5 C8 C5 113.5(2)
F6 C8 C5 111.1(2)
C11 C10 C9 119.9(3)
C3 C4 C5 118.9(3)
C11 C12 C13 118.5(3)
C2 C3 C4 120.6(3)
C2 C3 C7 120.6(3)
C4 C3 C7 118.8(3)
C2 C1 C6 120.2(3)
C2 C1 N1 115.6(2)
C6 C1 N1 124.2(2)
C14 C13 C12 121.3(3)
C14 C13 C16 119.8(3)
C12 C13 C16 118.8(3)
C10 C9 C14 120.1(3)
C10 C9 N2 116.3(2)
C14 C9 N2 123.6(2)
C10 C11 C12 120.8(3)
C10 C11 C15 118.7(3)
C12 C11 C15 120.5(3)
F2 C7 F3 105.9(3)
F2 C7 F1 105.4(3)
F3 C7 F1 107.3(3)
F2 C7 C3 113.0(3)
F3 C7 C3 112.7(3)
F1 C7 C3 112.0(3)
F11 C16 F10 105.9(3)
F11 C16 F12 105.2(3)
F10 C16 F12 106.6(3)
F11 C16 C13 112.5(3)
F10 C16 C13 113.8(3)
F12 C16 C13 112.2(3)
F7 C15 F9 107.1(2)
F7 C15 F8 106.6(2)
F9 C15 F8 106.8(2)
F7 C15 C11 111.9(2)
F9 C15 C11 111.6(3)
F8 C15 C11 112.5(2)
C5 C6 C1 119.3(3)
C13 C14 C9 119.4(3)
C3 C2 C1 119.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F8 C15 1.339(3)
N2 N1 1.250(3)
N2 C9 1.424(4)
F9 C15 1.329(4)
F7 C15 1.328(3)
N1 C1 1.425(4)
F10 C16 1.308(4)
C5 C6 1.374(4)
C5 C4 1.393(4)
C5 C8 1.494(4)
C8 F4 1.320(3)
C8 F5 1.327(3)
C8 F6 1.341(3)
C10 C11 1.382(4)
C10 C9 1.389(4)
C4 C3 1.391(4)
C12 C11 1.392(4)
C12 C13 1.403(4)
C3 C2 1.382(4)
C3 C7 1.498(4)
F12 C16 1.311(4)
C1 C2 1.393(4)
C1 C6 1.396(4)
C13 C14 1.370(4)
C13 C16 1.501(4)
C9 C14 1.399(4)
C11 C15 1.502(4)
C7 F2 1.323(4)
C7 F3 1.325(4)
C7 F1 1.332(4)
C16 F11 1.303(4)
