#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026946.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_7026946
loop_
_publ_author_name
'Ebrahimpour, Parisa'
'Cushion, Michael'
'Haddow, Mairi F.'
'Hallett, Andrew J.'
'Wass, Duncan F.'
_publ_section_title
;
 Cu(I) complexes based on cis, cis-1,3,5-tris(arylideneamino)cyclohexane
 ligands: synthesis, structure and CO binding.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10910
_journal_page_last               10919
_journal_paper_doi               10.1039/c0dt00986e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H12 Cu F15 N3 O, F6 P'
_chemical_formula_sum            'C28 H12 Cu F21 N3 O P'
_chemical_formula_weight         899.93
_chemical_name_common            6.3
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   10.2405(5)
_cell_length_b                   10.2405(5)
_cell_length_c                   38.022(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3453.1(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            34014
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs - bruker 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+6.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                2400
_reflns_number_total             2659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00986e.txt
_cod_data_source_block           6.3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 3 2"c '
_cod_database_code               7026946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
Cu1 Cu 0.3333 0.6667 0.129684(19) 0.0249(3) Uani 1 3 d S
C1 C 0.3333 0.6667 0.08171(18) 0.0285(13) Uani 1 3 d S
C2 C 0.1842(4) 0.5248(4) 0.19737(9) 0.0298(8) Uani 1 1 d .
H2 H 0.0961 0.4410 0.2098 0.036 Uiso 1 1 calc R
C3 C 0.1942(5) 0.6738(5) 0.20798(9) 0.0319(8) Uani 1 1 d .
H3A H 0.1829 0.6744 0.2338 0.038 Uiso 1 1 calc R
H3B H 0.1084 0.6782 0.1972 0.038 Uiso 1 1 calc R
C4 C 0.0350(4) 0.3855(4) 0.14963(9) 0.0264(7) Uani 1 1 d .
H4 H -0.0273 0.3186 0.1675 0.032 Uiso 1 1 calc R
C5 C -0.0149(4) 0.3477(4) 0.11292(9) 0.0243(7) Uani 1 1 d .
C6 C -0.0135(4) 0.4510(4) 0.08877(9) 0.0235(7) Uani 1 1 d .
C7 C -0.0571(4) 0.4118(4) 0.05443(9) 0.0262(7) Uani 1 1 d .
C8 C -0.1033(4) 0.2674(4) 0.04296(10) 0.0279(8) Uani 1 1 d .
C9 C -0.1126(4) 0.1602(4) 0.06674(10) 0.0286(8) Uani 1 1 d .
C10 C -0.0712(4) 0.2005(4) 0.10086(11) 0.0276(7) Uani 1 1 d .
F1 F 0.0259(3) 0.5916(2) 0.09895(5) 0.0276(5) Uani 1 1 d .
F2 F -0.0552(3) 0.5136(3) 0.03214(5) 0.0328(5) Uani 1 1 d .
F3 F -0.1413(3) 0.2298(3) 0.00931(6) 0.0372(6) Uani 1 1 d .
F4 F -0.1614(3) 0.0186(3) 0.05602(7) 0.0380(6) Uani 1 1 d .
F5 F -0.0836(3) 0.0955(3) 0.12357(7) 0.0367(6) Uani 1 1 d .
F6 F 0.5425(3) 0.2008(3) 0.20928(6) 0.0342(5) Uani 1 1 d .
F7 F 0.6758(3) 0.2096(3) 0.16030(6) 0.0340(5) Uani 1 1 d .
N1 N 0.1567(4) 0.5026(4) 0.15889(8) 0.0270(7) Uani 1 1 d .
O1 O 0.3333 0.6667 0.05234(13) 0.0399(12) Uani 1 3 d S
P1 P 0.6667 0.3333 0.18461(4) 0.0261(4) Uani 1 3 d S
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
C1 Cu1 N1 122.42(9) . 3_565
C1 Cu1 N1 122.42(9) . .
N1 Cu1 N1 93.94(12) 3_565 .
C1 Cu1 N1 122.42(9) . 2_665
N1 Cu1 N1 93.95(12) 3_565 2_665
N1 Cu1 N1 93.94(12) . 2_665
O1 C1 Cu1 180.0 . .
N1 C2 C3 109.0(3) . .
N1 C2 C3 111.4(3) . 2_665
C3 C2 C3 111.7(4) . 2_665
N1 C2 H2 108.2 . .
C3 C2 H2 108.2 . .
C3 C2 H2 108.2 2_665 .
C2 C3 C2 115.0(4) . 3_565
C2 C3 H3A 108.5 . .
C2 C3 H3A 108.5 3_565 .
C2 C3 H3B 108.5 . .
C2 C3 H3B 108.5 3_565 .
H3A C3 H3B 107.5 . .
N1 C4 C5 123.9(3) . .
N1 C4 H4 118.0 . .
C5 C4 H4 118.0 . .
C6 C5 C10 116.4(3) . .
C6 C5 C4 123.7(3) . .
C10 C5 C4 119.9(3) . .
F1 C6 C7 117.8(3) . .
F1 C6 C5 120.4(3) . .
C7 C6 C5 121.7(3) . .
F2 C7 C6 119.9(3) . .
F2 C7 C8 120.0(3) . .
C6 C7 C8 120.1(3) . .
F3 C8 C7 120.4(3) . .
F3 C8 C9 120.0(3) . .
C7 C8 C9 119.6(3) . .
F4 C9 C10 120.6(3) . .
F4 C9 C8 119.9(3) . .
C10 C9 C8 119.5(3) . .
F5 C10 C9 118.8(3) . .
F5 C10 C5 118.7(3) . .
C9 C10 C5 122.5(3) . .
C4 N1 C2 116.0(3) . .
C4 N1 Cu1 131.5(3) . .
C2 N1 Cu1 112.4(2) . .
F7 P1 F7 90.28(13) . 3_665
F7 P1 F7 90.28(13) . 2_655
F7 P1 F7 90.27(13) 3_665 2_655
F7 P1 F6 89.84(12) . 2_655
F7 P1 F6 179.53(15) 3_665 2_655
F7 P1 F6 90.18(12) 2_655 2_655
F7 P1 F6 179.53(15) . 3_665
F7 P1 F6 90.18(12) 3_665 3_665
F7 P1 F6 89.84(12) 2_655 3_665
F6 P1 F6 89.71(13) 2_655 3_665
F7 P1 F6 90.18(12) . .
F7 P1 F6 89.84(12) 3_665 .
F7 P1 F6 179.53(15) 2_655 .
F6 P1 F6 89.70(13) 2_655 .
F6 P1 F6 89.71(13) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.824(7) .
Cu1 N1 2.071(3) 3_565
Cu1 N1 2.071(3) .
Cu1 N1 2.071(3) 2_665
C1 O1 1.117(9) .
C2 N1 1.486(5) .
C2 C3 1.532(6) .
C2 C3 1.531(6) 2_665
C2 H2 1.0000 .
C3 C2 1.531(6) 3_565
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N1 1.273(5) .
C4 C5 1.470(5) .
C4 H4 0.9500 .
C5 C6 1.395(5) .
C5 C10 1.395(5) .
C6 F1 1.343(4) .
C6 C7 1.373(5) .
C7 F2 1.336(4) .
C7 C8 1.379(5) .
C8 F3 1.337(4) .
C8 C9 1.388(5) .
C9 F4 1.339(4) .
C9 C10 1.363(6) .
C10 F5 1.335(4) .
F6 P1 1.616(2) .
F7 P1 1.609(2) .
P1 F7 1.609(2) 3_665
P1 F7 1.609(2) 2_655
P1 F6 1.616(2) 2_655
P1 F6 1.616(2) 3_665
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_4
N1 Cu1 C1 O1 -154(100) 3_565 .
N1 Cu1 C1 O1 -34(79) . .
N1 Cu1 C1 O1 86(79) 2_665 .
N1 C2 C3 C2 -74.4(4) . 3_565
C3 C2 C3 C2 49.1(5) 2_665 3_565
N1 C4 C5 C6 -46.5(5) . .
N1 C4 C5 C10 135.3(4) . .
C10 C5 C6 F1 174.0(3) . .
C4 C5 C6 F1 -4.3(5) . .
C10 C5 C6 C7 -3.7(5) . .
C4 C5 C6 C7 178.1(3) . .
F1 C6 C7 F2 1.9(5) . .
C5 C6 C7 F2 179.6(3) . .
F1 C6 C7 C8 -177.9(3) . .
C5 C6 C7 C8 -0.2(5) . .
F2 C7 C8 F3 2.4(5) . .
C6 C7 C8 F3 -177.9(3) . .
F2 C7 C8 C9 -176.5(3) . .
C6 C7 C8 C9 3.2(5) . .
F3 C8 C9 F4 -0.8(5) . .
C7 C8 C9 F4 178.1(3) . .
F3 C8 C9 C10 178.9(3) . .
C7 C8 C9 C10 -2.2(5) . .
F4 C9 C10 F5 -1.6(5) . .
C8 C9 C10 F5 178.7(3) . .
F4 C9 C10 C5 177.8(3) . .
C8 C9 C10 C5 -2.0(5) . .
C6 C5 C10 F5 -175.9(3) . .
C4 C5 C10 F5 2.4(5) . .
C6 C5 C10 C9 4.8(5) . .
C4 C5 C10 C9 -176.9(3) . .
C5 C4 N1 C2 177.3(3) . .
C5 C4 N1 Cu1 -6.2(6) . .
C3 C2 N1 C4 -119.2(4) . .
C3 C2 N1 C4 117.2(4) 2_665 .
C3 C2 N1 Cu1 63.7(3) . .
C3 C2 N1 Cu1 -59.9(3) 2_665 .
C1 Cu1 N1 C4 2.2(4) . .
N1 Cu1 N1 C4 135.1(4) 3_565 .
N1 Cu1 N1 C4 -130.7(4) 2_665 .
C1 Cu1 N1 C2 178.7(2) . .
N1 Cu1 N1 C2 -48.4(2) 3_565 .
N1 Cu1 N1 C2 45.8(2) 2_665 .
