#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311591.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_4311591
loop_
_publ_author_name
'H. V. Rasika Dias'
'Shreeyukta Singh'
_publ_contact_author_address
;Department of Chemistry and Biochemistry
The University of Texas at Arlington
Arlington, Texas 76019-0065, USA
;
_publ_contact_author_email       dias@uta.edu
_publ_contact_author_fax         817-272-3808
_publ_contact_author_name        'Prof. H. V. R. Dias'
_publ_contact_author_phone       817-272-3813
_publ_section_title
;
 Copper(I) Complexes of Fluorinated Triazapentadienyl Ligands: Synthesis
 and Characterization of [N{(C3F7)C(Dipp)N}2]CuL (Where L = NCCH3, CNBut,
 CO; Dipp = 2,6-Diisopropylphenyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5786
_journal_page_last               5788
_journal_paper_doi               10.1021/ic049229w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C33 H34 Cu F14 N3 O'
_chemical_formula_weight         818.17
_chemical_name_common            '[N{(C3F7)C(Dipp)N}2]CuCO'
_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                102.5290(10)
_cell_angle_beta                 97.1800(10)
_cell_angle_gamma                109.2240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2756(4)
_cell_length_b                   11.6283(5)
_cell_length_c                   16.6953(6)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.30
_cell_volume                     1796.56(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         20235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                15897
_reflns_number_total             20235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049229wsi20040614_092600_3.cif
_cod_data_source_block           dias76t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311591
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C C 0.9695(2) 0.9591(2) 0.28476(13) 0.0305(5) Uani 1 1 d . . .
C1 C 0.5284(2) 0.92138(17) 0.17706(11) 0.0168(4) Uani 1 1 d . . .
C2 C 0.6274(2) 1.12305(17) 0.27711(11) 0.0171(4) Uani 1 1 d . . .
C9 C 0.63347(19) 0.75788(17) 0.14310(11) 0.0166(4) Uani 1 1 d . . .
C10 C 0.6704(2) 0.74295(17) 0.06460(12) 0.0191(5) Uani 1 1 d . . .
C11 C 0.6899(2) 0.63196(18) 0.03030(12) 0.0239(5) Uani 1 1 d . . .
H11 H 0.7152 0.6193 -0.0228 0.029 Uiso 1 1 calc R . .
C12 C 0.6733(2) 0.53922(18) 0.07185(13) 0.0258(5) Uani 1 1 d . . .
H12 H 0.6881 0.4639 0.0476 0.031 Uiso 1 1 calc R . .
C13 C 0.6353(2) 0.55609(18) 0.14848(12) 0.0247(5) Uani 1 1 d . . .
H13 H 0.6229 0.4914 0.1763 0.030 Uiso 1 1 calc R . .
C14 C 0.61473(19) 0.66553(17) 0.18583(12) 0.0203(5) Uani 1 1 d . . .
C15 C 0.6932(2) 0.84620(18) 0.01929(12) 0.0242(5) Uani 1 1 d . . .
H15 H 0.6447 0.9030 0.0436 0.029 Uiso 1 1 calc R . .
C16 C 0.8482(3) 0.9259(3) 0.03447(18) 0.0643(9) Uani 1 1 d . . .
H16A H 0.8999 0.8714 0.0155 0.097 Uiso 1 1 calc R . .
H16B H 0.8846 0.9683 0.0946 0.097 Uiso 1 1 calc R . .
H16C H 0.8606 0.9896 0.0032 0.097 Uiso 1 1 calc R . .
C17 C 0.6295(3) 0.7933(2) -0.07439(13) 0.0568(8) Uani 1 1 d . . .
H17A H 0.6385 0.8634 -0.0997 0.085 Uiso 1 1 calc R . .
H17B H 0.5295 0.7407 -0.0831 0.085 Uiso 1 1 calc R . .
H17C H 0.6794 0.7417 -0.1007 0.085 Uiso 1 1 calc R . .
C18 C 0.5745(2) 0.68092(19) 0.27153(12) 0.0265(5) Uani 1 1 d . . .
H18 H 0.5721 0.7678 0.2900 0.032 Uiso 1 1 calc R . .
C19 C 0.6830(2) 0.6695(2) 0.33769(13) 0.0355(6) Uani 1 1 d . . .
H19A H 0.6578 0.6867 0.3926 0.053 Uiso 1 1 calc R . .
H19B H 0.7766 0.7308 0.3404 0.053 Uiso 1 1 calc R . .
H19C H 0.6841 0.5836 0.3226 0.053 Uiso 1 1 calc R . .
C20 C 0.4274(2) 0.5854(2) 0.26549(14) 0.0371(6) Uani 1 1 d . . .
H20A H 0.4268 0.4992 0.2472 0.056 Uiso 1 1 calc R . .
H20B H 0.3586 0.5968 0.2248 0.056 Uiso 1 1 calc R . .
H20C H 0.4026 0.5990 0.3206 0.056 Uiso 1 1 calc R . .
C3 C 0.3873(2) 0.84473(18) 0.11290(12) 0.0238(5) Uani 1 1 d . . .
C4 C 0.2552(2) 0.82385(19) 0.14953(13) 0.0278(5) Uani 1 1 d . . .
C5 C 0.1232(2) 0.7094(2) 0.09897(16) 0.0411(6) Uani 1 1 d . . .
C6 C 0.5750(2) 1.23140(17) 0.31050(12) 0.0208(5) Uani 1 1 d . . .
C7 C 0.4334(2) 1.18713(19) 0.33731(13) 0.0269(5) Uani 1 1 d . . .
C8 C 0.4099(3) 1.2858(2) 0.40649(15) 0.0363(6) Uani 1 1 d . . .
C21 C 0.8669(2) 1.23293(17) 0.36600(12) 0.0218(5) Uani 1 1 d . . .
C26 C 0.9641(2) 1.32133(18) 0.33758(13) 0.0261(5) Uani 1 1 d . . .
C25 C 1.0824(2) 1.4095(2) 0.39653(16) 0.0389(6) Uani 1 1 d . . .
H25 H 1.1507 1.4709 0.3789 0.047 Uiso 1 1 calc R . .
C24 C 1.1027(3) 1.4100(2) 0.47887(16) 0.0447(7) Uani 1 1 d . . .
H24 H 1.1852 1.4703 0.5176 0.054 Uiso 1 1 calc R . .
C23 C 1.0039(3) 1.3235(2) 0.50586(14) 0.0403(7) Uani 1 1 d . . .
H23 H 1.0188 1.3255 0.5636 0.048 Uiso 1 1 calc R . .
C22 C 0.8828(2) 1.23306(19) 0.45098(13) 0.0296(5) Uani 1 1 d . . .
C30 C 0.9455(2) 1.3215(2) 0.24561(14) 0.0346(6) Uani 1 1 d . . .
H30 H 0.8519 1.2553 0.2148 0.042 Uiso 1 1 calc R . .
C32 C 1.0588(3) 1.2887(2) 0.20584(16) 0.0500(7) Uani 1 1 d . . .
H32A H 1.1516 1.3535 0.2343 0.075 Uiso 1 1 calc R . .
H32B H 1.0412 1.2857 0.1462 0.075 Uiso 1 1 calc R . .
H32C H 1.0566 1.2060 0.2114 0.075 Uiso 1 1 calc R . .
C31 C 0.9458(3) 1.4494(2) 0.23552(16) 0.0526(7) Uani 1 1 d . . .
H31A H 1.0384 1.5153 0.2628 0.079 Uiso 1 1 calc R . .
H31B H 0.8731 1.4701 0.2616 0.079 Uiso 1 1 calc R . .
H31C H 0.9262 1.4446 0.1757 0.079 Uiso 1 1 calc R . .
C27 C 0.7738(3) 1.1375(2) 0.48039(13) 0.0389(6) Uani 1 1 d . . .
H27 H 0.6835 1.1048 0.4376 0.047 Uiso 1 1 calc R . .
C29 C 0.8164(3) 1.0245(2) 0.48591(15) 0.0665(9) Uani 1 1 d . . .
H29A H 0.8233 0.9814 0.4301 0.100 Uiso 1 1 calc R . .
H29B H 0.7452 0.9652 0.5064 0.100 Uiso 1 1 calc R . .
H29C H 0.9080 1.0545 0.5247 0.100 Uiso 1 1 calc R . .
C28 C 0.7449(3) 1.1960(2) 0.56534(14) 0.0535(7) Uani 1 1 d . . .
H28A H 0.8280 1.2191 0.6100 0.080 Uiso 1 1 calc R . .
H28B H 0.6638 1.1341 0.5773 0.080 Uiso 1 1 calc R . .
H28C H 0.7244 1.2718 0.5627 0.080 Uiso 1 1 calc R . .
Cu Cu 0.81052(3) 0.98745(2) 0.262220(15) 0.02081(7) Uani 1 1 d . . .
F1 F 0.37646(12) 0.90560(11) 0.05225(7) 0.0322(3) Uani 1 1 d . . .
F2 F 0.38154(12) 0.72828(10) 0.07244(7) 0.0350(3) Uani 1 1 d . . .
F3 F 0.21698(12) 0.92577(11) 0.15645(8) 0.0369(3) Uani 1 1 d . . .
F4 F 0.28321(12) 0.80849(11) 0.22644(7) 0.0387(3) Uani 1 1 d . . .
F5 F 0.09699(13) 0.71110(12) 0.01928(8) 0.0488(4) Uani 1 1 d . . .
F6 F 0.01286(13) 0.71205(14) 0.13142(9) 0.0589(4) Uani 1 1 d . . .
F7 F 0.13832(14) 0.60050(12) 0.10001(9) 0.0559(4) Uani 1 1 d . . .
F8 F 0.66813(12) 1.32123(10) 0.37721(7) 0.0327(3) Uani 1 1 d . . .
F9 F 0.56109(12) 1.29111(10) 0.25043(7) 0.0277(3) Uani 1 1 d . . .
F10 F 0.42108(13) 1.08647(11) 0.36793(8) 0.0404(3) Uani 1 1 d . . .
F11 F 0.32550(12) 1.15211(11) 0.27180(8) 0.0372(3) Uani 1 1 d . . .
F12 F 0.49457(16) 1.31073(13) 0.47938(8) 0.0544(4) Uani 1 1 d . . .
F13 F 0.27706(15) 1.24052(13) 0.41566(9) 0.0545(4) Uani 1 1 d . . .
F14 F 0.43037(14) 1.39274(11) 0.38492(8) 0.0418(3) Uani 1 1 d . . .
N1 N 0.63109(16) 0.87999(13) 0.18675(9) 0.0171(4) Uani 1 1 d . . .
N2 N 0.52343(16) 1.03207(14) 0.21752(9) 0.0179(4) Uani 1 1 d . . .
N3 N 0.75387(17) 1.12846(14) 0.30489(9) 0.0175(4) Uani 1 1 d . . .
O O 1.06944(17) 0.93889(16) 0.30018(10) 0.0485(5) 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'
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
_geom_angle_publ_flag
O C Cu 178.3(2) . . ?
N1 C1 N2 128.38(17) . . ?
N1 C1 C3 123.24(16) . . ?
N2 C1 C3 108.38(16) . . ?
N3 C2 N2 129.20(17) . . ?
N3 C2 C6 122.50(17) . . ?
N2 C2 C6 108.28(16) . . ?
C14 C9 C10 122.39(18) . . ?
C14 C9 N1 117.94(16) . . ?
C10 C9 N1 119.24(16) . . ?
C11 C10 C9 117.53(18) . . ?
C11 C10 C15 120.73(18) . . ?
C9 C10 C15 121.72(17) . . ?
C12 C11 C10 121.23(19) . . ?
C13 C12 C11 119.85(19) . . ?
C12 C13 C14 121.35(19) . . ?
C13 C14 C9 117.64(18) . . ?
C13 C14 C18 119.54(17) . . ?
C9 C14 C18 122.81(17) . . ?
C16 C15 C17 110.5(2) . . ?
C16 C15 C10 110.90(18) . . ?
C17 C15 C10 112.51(17) . . ?
C19 C18 C14 111.86(17) . . ?
C19 C18 C20 110.57(17) . . ?
C14 C18 C20 110.89(16) . . ?
F2 C3 F1 106.11(15) . . ?
F2 C3 C4 106.29(16) . . ?
F1 C3 C4 107.91(16) . . ?
F2 C3 C1 111.79(16) . . ?
F1 C3 C1 109.06(15) . . ?
C4 C3 C1 115.23(16) . . ?
F4 C4 F3 108.57(16) . . ?
F4 C4 C3 109.00(17) . . ?
F3 C4 C3 110.19(17) . . ?
F4 C4 C5 107.03(18) . . ?
F3 C4 C5 105.53(17) . . ?
C3 C4 C5 116.25(18) . . ?
F6 C5 F5 108.9(2) . . ?
F6 C5 F7 107.9(2) . . ?
F5 C5 F7 107.9(2) . . ?
F6 C5 C4 109.9(2) . . ?
F5 C5 C4 110.60(19) . . ?
F7 C5 C4 111.69(19) . . ?
F8 C6 F9 105.82(14) . . ?
F8 C6 C7 106.79(15) . . ?
F9 C6 C7 108.04(16) . . ?
F8 C6 C2 112.11(15) . . ?
F9 C6 C2 109.65(15) . . ?
C7 C6 C2 114.02(16) . . ?
F11 C7 F10 108.20(17) . . ?
F11 C7 C6 110.80(16) . . ?
F10 C7 C6 109.84(16) . . ?
F11 C7 C8 106.16(18) . . ?
F10 C7 C8 105.79(16) . . ?
C6 C7 C8 115.68(18) . . ?
F12 C8 F14 109.0(2) . . ?
F12 C8 F13 108.31(19) . . ?
F14 C8 F13 108.07(18) . . ?
F12 C8 C7 111.89(18) . . ?
F14 C8 C7 110.46(18) . . ?
F13 C8 C7 109.01(19) . . ?
C26 C21 C22 122.38(19) . . ?
C26 C21 N3 118.80(18) . . ?
C22 C21 N3 118.45(18) . . ?
C21 C26 C25 117.3(2) . . ?
C21 C26 C30 122.14(18) . . ?
C25 C26 C30 120.6(2) . . ?
C24 C25 C26 121.7(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C23 C22 121.7(2) . . ?
C23 C22 C21 116.9(2) . . ?
C23 C22 C27 121.9(2) . . ?
C21 C22 C27 121.21(19) . . ?
C32 C30 C26 111.58(19) . . ?
C32 C30 C31 109.95(19) . . ?
C26 C30 C31 111.26(19) . . ?
C22 C27 C29 111.2(2) . . ?
C22 C27 C28 112.76(19) . . ?
C29 C27 C28 109.84(18) . . ?
C Cu N3 133.31(8) . . ?
C Cu N1 130.51(8) . . ?
N3 Cu N1 96.16(6) . . ?
C1 N1 C9 127.56(15) . . ?
C1 N1 Cu 120.68(12) . . ?
C9 N1 Cu 111.68(11) . . ?
C2 N2 C1 125.11(17) . . ?
C2 N3 C21 127.43(16) . . ?
C2 N3 Cu 120.22(13) . . ?
C21 N3 Cu 112.33(12) . . ?
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
C O 1.138(2) . ?
C Cu 1.782(2) . ?
C1 N1 1.303(2) . ?
C1 N2 1.338(2) . ?
C1 C3 1.546(3) . ?
C2 N3 1.301(2) . ?
C2 N2 1.335(2) . ?
C2 C6 1.551(3) . ?
C9 C14 1.389(3) . ?
C9 C10 1.401(3) . ?
C9 N1 1.458(2) . ?
C10 C11 1.383(3) . ?
C10 C15 1.524(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.385(3) . ?
C14 C18 1.528(3) . ?
C15 C16 1.512(3) . ?
C15 C17 1.521(3) . ?
C18 C19 1.527(3) . ?
C18 C20 1.529(3) . ?
C3 F2 1.354(2) . ?
C3 F1 1.369(2) . ?
C3 C4 1.527(3) . ?
C4 F4 1.343(2) . ?
C4 F3 1.353(2) . ?
C4 C5 1.536(3) . ?
C5 F6 1.323(3) . ?
C5 F5 1.330(3) . ?
C5 F7 1.329(3) . ?
C6 F8 1.348(2) . ?
C6 F9 1.356(2) . ?
C6 C7 1.534(3) . ?
C7 F11 1.340(2) . ?
C7 F10 1.351(2) . ?
C7 C8 1.544(3) . ?
C8 F12 1.318(3) . ?
C8 F14 1.327(2) . ?
C8 F13 1.334(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.407(3) . ?
C21 N3 1.450(2) . ?
C26 C25 1.393(3) . ?
C26 C30 1.524(3) . ?
C25 C24 1.363(3) . ?
C24 C23 1.373(3) . ?
C23 C22 1.389(3) . ?
C22 C27 1.512(3) . ?
C30 C32 1.522(3) . ?
C30 C31 1.531(3) . ?
C27 C29 1.533(3) . ?
C27 C28 1.543(3) . ?
Cu N3 1.9391(15) . ?
Cu N1 1.9410(15) . ?
