#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:32:05 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350635.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_4350635
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Singh, Shreeyukta'
'Flores, Jaime A.'
_publ_section_title
;
 Syntheses of highly fluorinated 1,3,5-triazapentadienyl ligands and their
 use in the isolation of copper(I)-carbonyl and copper(I)-ethylene
 complexes.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8859
_journal_page_last               8861
_journal_paper_doi               10.1021/ic061739y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C23 H3 Cu F24 N4 O'
_chemical_formula_weight         870.83
_chemical_name_common            '[(C6F5)2TAP]CuCO(CH3CN)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 97.5150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5092(4)
_cell_length_b                   12.5716(5)
_cell_length_c                   21.8262(9)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.48
_cell_volume                     2858.9(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26467
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.7320
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0300
_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)+(0.0482P)²+1.5211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                6453
_reflns_number_total             6973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061739ysi20061003_124355.cif
_cod_data_source_block           dias297s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4350635
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
Cu Cu 0.402394(17) 0.514697(14) 0.250117(8) 0.01764(6) Uani 1 1 d
N1 N 0.29907(12) 0.61401(10) 0.29734(5) 0.0168(2) Uani 1 1 d
N2 N 0.21276(12) 0.71718(10) 0.21048(6) 0.0178(2) Uani 1 1 d
N3 N 0.37447(12) 0.61137(10) 0.17391(5) 0.0173(2) Uani 1 1 d
N4 N 0.58335(13) 0.54078(11) 0.29090(6) 0.0232(3) Uani 1 1 d
O O 0.31622(16) 0.29224(10) 0.22958(7) 0.0420(3) Uani 1 1 d
C1 C 0.23121(13) 0.69137(11) 0.27026(6) 0.0165(3) Uani 1 1 d
C2 C 0.28241(13) 0.68171(11) 0.16766(6) 0.0165(3) Uani 1 1 d
C3 C 0.15932(14) 0.76762(12) 0.30960(6) 0.0189(3) Uani 1 1 d
C4 C 0.07412(15) 0.85471(13) 0.27536(7) 0.0222(3) Uani 1 1 d
C5 C 0.00783(16) 0.92936(14) 0.31847(7) 0.0275(3) Uani 1 1 d
C6 C 0.23133(14) 0.73578(11) 0.10549(6) 0.0171(3) Uani 1 1 d
C7 C 0.10280(15) 0.68718(14) 0.07572(7) 0.0246(3) Uani 1 1 d
C8 C 0.05962(15) 0.71999(15) 0.00759(7) 0.0260(3) Uani 1 1 d
C9 C 0.31101(14) 0.59763(11) 0.36236(6) 0.0172(3) Uani 1 1 d
C10 C 0.40989(14) 0.64475(11) 0.40152(7) 0.0184(3) Uani 1 1 d
C11 C 0.42792(14) 0.62402(12) 0.46427(7) 0.0211(3) Uani 1 1 d
C12 C 0.34767(15) 0.55409(13) 0.48902(7) 0.0225(3) Uani 1 1 d
C13 C 0.24947(16) 0.50498(12) 0.45123(7) 0.0224(3) Uani 1 1 d
C14 C 0.23209(15) 0.52662(12) 0.38848(7) 0.0200(3) Uani 1 1 d
C15 C 0.46287(13) 0.59603(12) 0.13089(6) 0.0170(3) Uani 1 1 d
C16 C 0.55282(14) 0.67362(12) 0.12103(7) 0.0194(3) Uani 1 1 d
C17 C 0.65050(14) 0.65472(13) 0.08598(7) 0.0220(3) Uani 1 1 d
C18 C 0.66068(14) 0.55592(13) 0.05900(7) 0.0230(3) Uani 1 1 d
C19 C 0.57289(15) 0.47742(12) 0.06765(7) 0.0210(3) Uani 1 1 d
C20 C 0.47523(14) 0.49756(12) 0.10299(7) 0.0187(3) Uani 1 1 d
C C 0.35189(17) 0.37575(13) 0.23862(7) 0.0257(3) Uani 1 1 d
C21 C 0.67848(15) 0.56205(12) 0.31928(7) 0.0228(3) Uani 1 1 d
C22 C 0.79951(18) 0.59204(15) 0.35566(9) 0.0307(4) Uani 1 1 d
F1 F 0.08203(10) 0.71070(8) 0.34271(5) 0.0286(2) Uani 1 1 d
F2 F 0.24653(9) 0.81825(8) 0.35098(4) 0.0284(2) Uani 1 1 d
F3 F -0.02036(9) 0.80891(9) 0.23676(4) 0.0305(2) Uani 1 1 d
F4 F 0.14422(11) 0.91830(8) 0.24350(5) 0.0322(2) Uani 1 1 d
F5 F -0.06857(11) 0.87618(10) 0.35127(5) 0.0378(3) Uani 1 1 d
F6 F 0.09320(11) 0.98227(9) 0.35675(6) 0.0387(3) Uani 1 1 d
F7 F -0.06396(12) 0.99915(9) 0.28342(5) 0.0391(3) Uani 1 1 d
F8 F 0.21271(10) 0.84057(7) 0.11432(4) 0.0266(2) Uani 1 1 d
F9 F 0.31363(8) 0.72769(8) 0.06301(4) 0.02253(19) Uani 1 1 d
F10 F 0.00887(10) 0.71322(12) 0.10832(5) 0.0443(3) Uani 1 1 d
F11 F 0.11649(12) 0.58011(9) 0.07652(5) 0.0417(3) Uani 1 1 d
F12 F 0.13546(11) 0.67915(10) -0.02983(5) 0.0366(3) Uani 1 1 d
F13 F -0.05860(11) 0.68757(14) -0.00988(5) 0.0531(4) Uani 1 1 d
F14 F 0.06229(12) 0.82519(10) 0.00184(5) 0.0405(3) Uani 1 1 d
F15 F 0.49006(9) 0.71218(7) 0.37841(4) 0.02290(19) Uani 1 1 d
F16 F 0.52530(9) 0.66971(8) 0.50077(4) 0.0278(2) Uani 1 1 d
F17 F 0.36589(10) 0.53181(9) 0.54973(4) 0.0295(2) Uani 1 1 d
F18 F 0.17052(10) 0.43811(8) 0.47546(5) 0.0321(2) Uani 1 1 d
F19 F 0.13503(10) 0.47949(8) 0.35258(5) 0.0278(2) Uani 1 1 d
F20 F 0.54271(9) 0.77093(7) 0.14548(4) 0.02492(19) Uani 1 1 d
F21 F 0.73368(9) 0.73190(9) 0.07722(5) 0.0300(2) Uani 1 1 d
F22 F 0.75288(10) 0.53712(9) 0.02375(5) 0.0317(2) Uani 1 1 d
F23 F 0.58146(10) 0.38224(8) 0.04086(4) 0.0267(2) Uani 1 1 d
F24 F 0.39049(9) 0.42027(7) 0.10997(4) 0.02332(19) Uani 1 1 d
H1 H 0.787(3) 0.645(3) 0.3826(14) 0.063(8) Uiso 1 1 d
H2 H 0.846(3) 0.630(3) 0.3339(14) 0.064(9) Uiso 1 1 d
H3 H 0.849(3) 0.531(3) 0.3699(16) 0.074(9) Uiso 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
C Cu N4 117.02(7)
C Cu N1 119.52(6)
N4 Cu N1 102.27(5)
C Cu N3 116.47(6)
N4 Cu N3 106.75(5)
N1 Cu N3 91.04(5)
C1 N1 C9 122.19(12)
C1 N1 Cu 121.90(10)
C9 N1 Cu 115.82(9)
C1 N2 C2 125.44(13)
C2 N3 C15 124.35(12)
C2 N3 Cu 120.81(9)
C15 N3 Cu 114.83(9)
C21 N4 Cu 171.54(13)
N1 C1 N2 128.84(13)
N1 C1 C3 119.26(12)
N2 C1 C3 111.89(12)
N3 C2 N2 128.27(13)
N3 C2 C6 123.78(12)
N2 C2 C6 107.90(12)
F2 C3 F1 106.95(12)
F2 C3 C4 106.72(12)
F1 C3 C4 106.36(12)
F2 C3 C1 108.86(11)
F1 C3 C1 109.74(12)
C4 C3 C1 117.69(12)
F4 C4 F3 109.93(12)
F4 C4 C3 110.52(12)
F3 C4 C3 109.48(13)
F4 C4 C5 105.89(13)
F3 C4 C5 106.54(12)
C3 C4 C5 114.32(12)
F6 C5 F5 108.75(14)
F6 C5 F7 108.54(15)
F5 C5 F7 107.77(14)
F6 C5 C4 111.39(13)
F5 C5 C4 111.92(14)
F7 C5 C4 108.34(13)
F8 C6 F9 106.80(11)
F8 C6 C7 108.11(12)
F9 C6 C7 106.51(11)
F8 C6 C2 110.07(11)
F9 C6 C2 112.84(11)
C7 C6 C2 112.22(12)
F10 C7 F11 108.83(14)
F10 C7 C6 110.27(13)
F11 C7 C6 107.58(13)
F10 C7 C8 107.60(13)
F11 C7 C8 107.08(13)
C6 C7 C8 115.30(13)
F13 C8 F12 108.93(14)
F13 C8 F14 108.16(15)
F12 C8 F14 107.90(14)
F13 C8 C7 109.99(13)
F12 C8 C7 111.44(13)
F14 C8 C7 110.34(14)
C10 C9 C14 117.38(13)
C10 C9 N1 120.88(13)
C14 C9 N1 121.48(13)
F15 C10 C11 118.74(13)
F15 C10 C9 119.67(13)
C11 C10 C9 121.58(14)
F16 C11 C12 119.96(13)
F16 C11 C10 120.18(14)
C12 C11 C10 119.84(14)
F17 C12 C11 120.31(14)
F17 C12 C13 119.69(14)
C11 C12 C13 119.99(13)
F18 C13 C12 119.93(14)
F18 C13 C14 120.40(15)
C12 C13 C14 119.66(14)
F19 C14 C13 118.89(14)
F19 C14 C9 119.56(13)
C13 C14 C9 121.54(14)
C20 C15 C16 116.76(13)
C20 C15 N3 121.13(13)
C16 C15 N3 121.55(13)
F20 C16 C17 118.71(14)
F20 C16 C15 119.01(13)
C17 C16 C15 122.28(14)
F21 C17 C16 120.17(14)
F21 C17 C18 120.15(14)
C16 C17 C18 119.68(14)
F22 C18 C19 120.05(15)
F22 C18 C17 120.41(15)
C19 C18 C17 119.53(14)
F23 C19 C18 119.63(14)
F23 C19 C20 120.20(14)
C18 C19 C20 120.17(14)
F24 C20 C19 118.85(13)
F24 C20 C15 119.55(13)
C19 C20 C15 121.59(14)
O C Cu 176.68(16)
N4 C21 C22 178.60(17)
C21 C22 H1 110.5(19)
C21 C22 H2 111(2)
H1 C22 H2 95(3)
C21 C22 H3 111(2)
H1 C22 H3 120(3)
H2 C22 H3 108(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu C 1.8333(17)
Cu N4 2.0183(14)
Cu N1 2.0232(12)
Cu N3 2.0499(12)
N1 C1 1.3013(19)
N1 C9 1.4231(17)
N2 C1 1.3337(18)
N2 C2 1.3368(18)
N3 C2 1.3046(19)
N3 C15 1.4177(17)
N4 C21 1.137(2)
O C 1.124(2)
C1 C3 1.5482(19)
C2 C6 1.5496(19)
C3 F2 1.3580(17)
C3 F1 1.3592(17)
C3 C4 1.544(2)
C4 F4 1.3413(19)
C4 F3 1.3448(18)
C4 C5 1.557(2)
C5 F6 1.323(2)
C5 F5 1.325(2)
C5 F7 1.3316(19)
C6 F8 1.3495(16)
C6 F9 1.3520(16)
C6 C7 1.546(2)
C7 F10 1.3310(19)
C7 F11 1.354(2)
C7 C8 1.553(2)
C8 F13 1.3158(19)
C8 F12 1.3177(19)
C8 F14 1.329(2)
C9 C10 1.389(2)
C9 C14 1.391(2)
C10 F15 1.3394(17)
C10 C11 1.383(2)
C11 F16 1.3413(17)
C11 C12 1.377(2)
C12 F17 1.3433(16)
C12 C13 1.380(2)
C13 F18 1.3378(18)
C13 C14 1.385(2)
C14 F19 1.3403(17)
C15 C20 1.393(2)
C15 C16 1.394(2)
C16 F20 1.3444(17)
C16 C17 1.379(2)
C17 F21 1.3364(18)
C17 C18 1.385(2)
C18 F22 1.3347(17)
C18 C19 1.381(2)
C19 F23 1.3400(17)
C19 C20 1.386(2)
C20 F24 1.3400(17)
C21 C22 1.458(2)
C22 H1 0.91(3)
C22 H2 0.87(3)
C22 H3 0.96(3)
