#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:55:55 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704735.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_7704735
loop_
_publ_author_name
'Huse, Kevin'
'Weinert, Hanns'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Electronic effect of a perfluorinated β-diketiminate ligand on the
 bonding nature of copper carbonyl complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9773
_journal_page_last               9780
_journal_paper_doi               10.1039/d0dt01943g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C19 H5 F17 N2 Zn'
_chemical_formula_weight         649.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-01 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.811(3)
_cell_angle_beta                 95.576(3)
_cell_angle_gamma                105.631(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3911(11)
_cell_length_b                   9.903(2)
_cell_length_c                   20.857(4)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.25
_cell_volume                     1057.8(4)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       tablet
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+0.3466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01943g2.cif
_cod_data_source_block           kh_v105am
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704732--7704736.cif.
;
_cod_original_cell_volume        1057.7(4)
_cod_database_code               7704735
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05569(5) 0.47044(3) 0.22677(2) 0.01506(8) Uani 1 1 d . . . . .
F1 F 0.4691(3) 0.38518(15) 0.42533(7) 0.0385(4) Uani 1 1 d . . . . .
F2 F 0.1021(4) 0.25914(18) 0.44526(7) 0.0457(4) Uani 1 1 d . . . . .
F3 F 0.3409(4) 0.16499(17) 0.38929(8) 0.0485(5) Uani 1 1 d . . . . .
F4 F -0.1286(3) 0.07732(15) 0.33526(7) 0.0411(4) Uani 1 1 d . . . . .
F5 F -0.5735(3) 0.00274(16) 0.26589(7) 0.0426(4) Uani 1 1 d . . . . .
F6 F -0.2917(3) -0.07554(15) 0.21815(8) 0.0396(4) Uani 1 1 d . . . . .
F7 F -0.5516(3) 0.01520(14) 0.16520(6) 0.0299(3) Uani 1 1 d . . . . .
F8 F 0.0508(3) 0.56421(15) 0.42449(6) 0.0269(3) Uani 1 1 d . . . . .
F9 F 0.3434(3) 0.81978(15) 0.48504(6) 0.0340(4) Uani 1 1 d . . . . .
F10 F 0.8089(3) 0.94404(14) 0.44697(6) 0.0331(4) Uani 1 1 d . . . . .
F11 F 0.9741(3) 0.81360(15) 0.34446(7) 0.0303(3) Uani 1 1 d . . . . .
F12 F 0.6747(3) 0.56143(14) 0.28214(6) 0.0276(3) Uani 1 1 d . . . . .
F13 F -0.0129(3) 0.10305(14) 0.10944(6) 0.0235(3) Uani 1 1 d . . . . .
F14 F -0.1727(3) 0.08329(14) -0.01921(6) 0.0269(3) Uani 1 1 d . . . . .
F15 F -0.5254(3) 0.21643(16) -0.06098(6) 0.0309(3) Uani 1 1 d . . . . .
F16 F -0.7118(3) 0.37436(16) 0.02719(6) 0.0299(3) Uani 1 1 d . . . . .
F17 F -0.5558(3) 0.39113(14) 0.15538(6) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.1907(4) 0.43159(19) 0.31437(8) 0.0170(4) Uani 1 1 d . . . . .
N2 N -0.1745(3) 0.27315(18) 0.20254(8) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.1235(4) 0.3081(2) 0.33661(10) 0.0196(5) Uani 1 1 d . . . . .
C2 C -0.0685(5) 0.1920(2) 0.30281(10) 0.0234(5) Uani 1 1 d . . . . .
C3 C -0.2074(4) 0.1736(2) 0.24118(10) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.2603(5) 0.2792(2) 0.40008(11) 0.0285(6) Uani 1 1 d . . . . .
C5 C -0.4083(5) 0.0265(2) 0.22196(11) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.3565(4) 0.5570(2) 0.35190(9) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.2786(4) 0.6259(2) 0.40426(10) 0.0186(5) Uani 1 1 d . . . . .
C8 C 0.4271(5) 0.7554(2) 0.43557(10) 0.0218(5) Uani 1 1 d . . . . .
C9 C 0.6611(5) 0.8205(2) 0.41572(10) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.7444(4) 0.7548(2) 0.36350(11) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.5913(4) 0.6258(2) 0.33229(10) 0.0180(5) Uani 1 1 d . . . . .
C12 C -0.2790(4) 0.2484(2) 0.13569(9) 0.0149(4) Uani 1 1 d . . . . .
C13 C -0.1857(4) 0.1705(2) 0.08921(10) 0.0168(4) Uani 1 1 d . . . . .
C14 C -0.2668(4) 0.1600(2) 0.02377(10) 0.0183(5) Uani 1 1 d . . . . .
C15 C -0.4436(4) 0.2283(2) 0.00241(10) 0.0197(5) Uani 1 1 d . . . . .
C16 C -0.5379(4) 0.3080(2) 0.04731(10) 0.0196(5) Uani 1 1 d . . . . .
C17 C -0.4566(4) 0.3161(2) 0.11257(10) 0.0175(5) Uani 1 1 d . . . . .
C18 C 0.1479(4) 0.6445(2) 0.18817(11) 0.0217(5) Uani 1 1 d . . . . .
H18A H 0.149088 0.723449 0.221449 0.026 Uiso 1 1 calc R U . . .
H18B H 0.327542 0.660023 0.177473 0.026 Uiso 1 1 calc R U . . .
C19 C -0.0231(6) 0.6531(3) 0.12779(15) 0.0454(8) Uani 1 1 d . . . . .
H19A H 0.036258 0.747450 0.114541 0.068 Uiso 1 1 calc R U . . .
H19B H -0.203091 0.635656 0.136945 0.068 Uiso 1 1 calc R U . . .
H19C H -0.013373 0.581712 0.092699 0.068 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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
C18 Zn1 N2 138.13(9) . . ?
C18 Zn1 N1 128.69(8) . . ?
N2 Zn1 N1 93.17(7) . . ?
C1 N1 C6 123.46(18) . . ?
C1 N1 Zn1 125.13(15) . . ?
C6 N1 Zn1 111.28(13) . . ?
C3 N2 C12 123.64(18) . . ?
C3 N2 Zn1 125.00(14) . . ?
C12 N2 Zn1 111.05(13) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C4 122.7(2) . . ?
C2 C1 C4 114.8(2) . . ?
F4 C2 C3 114.68(19) . . ?
F4 C2 C1 114.59(19) . . ?
C3 C2 C1 130.7(2) . . ?
N2 C3 C2 123.2(2) . . ?
N2 C3 C5 122.62(19) . . ?
C2 C3 C5 114.2(2) . . ?
F3 C4 F2 108.3(2) . . ?
F3 C4 F1 106.8(2) . . ?
F2 C4 F1 107.09(19) . . ?
F3 C4 C1 110.33(18) . . ?
F2 C4 C1 111.4(2) . . ?
F1 C4 C1 112.78(19) . . ?
F6 C5 F7 107.38(18) . . ?
F6 C5 F5 108.8(2) . . ?
F7 C5 F5 106.3(2) . . ?
F6 C5 C3 111.1(2) . . ?
F7 C5 C3 113.05(19) . . ?
F5 C5 C3 110.07(18) . . ?
C11 C6 C7 116.72(19) . . ?
C11 C6 N1 120.68(18) . . ?
C7 C6 N1 122.08(19) . . ?
F8 C7 C8 119.30(18) . . ?
F8 C7 C6 118.91(19) . . ?
C8 C7 C6 121.8(2) . . ?
F9 C8 C7 120.1(2) . . ?
F9 C8 C9 119.6(2) . . ?
C7 C8 C9 120.31(19) . . ?
F10 C9 C8 120.55(19) . . ?
F10 C9 C10 120.0(2) . . ?
C8 C9 C10 119.4(2) . . ?
F11 C10 C11 119.95(19) . . ?
F11 C10 C9 120.6(2) . . ?
C11 C10 C9 119.4(2) . . ?
F12 C11 C10 119.2(2) . . ?
F12 C11 C6 118.41(18) . . ?
C10 C11 C6 122.37(19) . . ?
C17 C12 C13 116.44(19) . . ?
C17 C12 N2 120.87(18) . . ?
C13 C12 N2 122.20(19) . . ?
F13 C13 C14 119.55(18) . . ?
F13 C13 C12 118.48(18) . . ?
C14 C13 C12 122.0(2) . . ?
F14 C14 C15 119.94(19) . . ?
F14 C14 C13 119.9(2) . . ?
C15 C14 C13 120.17(19) . . ?
F15 C15 C14 120.21(19) . . ?
F15 C15 C16 120.5(2) . . ?
C14 C15 C16 119.32(19) . . ?
F16 C16 C17 120.32(19) . . ?
F16 C16 C15 119.96(19) . . ?
C17 C16 C15 119.7(2) . . ?
F17 C17 C16 118.66(19) . . ?
F17 C17 C12 118.95(18) . . ?
C16 C17 C12 122.39(19) . . ?
C19 C18 Zn1 117.10(17) . . ?
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
Zn1 C18 1.940(2) . ?
Zn1 N2 1.9960(18) . ?
Zn1 N1 2.0127(18) . ?
F1 C4 1.335(3) . ?
F2 C4 1.326(3) . ?
F3 C4 1.323(3) . ?
F4 C2 1.362(3) . ?
F5 C5 1.333(3) . ?
F6 C5 1.326(3) . ?
F7 C5 1.327(3) . ?
F8 C7 1.344(3) . ?
F9 C8 1.337(2) . ?
F10 C9 1.330(2) . ?
F11 C10 1.336(3) . ?
F12 C11 1.347(2) . ?
F13 C13 1.344(3) . ?
F14 C14 1.340(2) . ?
F15 C15 1.335(2) . ?
F16 C16 1.341(3) . ?
F17 C17 1.345(2) . ?
N1 C1 1.323(3) . ?
N1 C6 1.422(3) . ?
N2 C3 1.322(3) . ?
N2 C12 1.423(3) . ?
C1 C2 1.394(3) . ?
C1 C4 1.542(3) . ?
C2 C3 1.392(3) . ?
C3 C5 1.550(3) . ?
C6 C11 1.388(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.374(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.377(3) . ?
C12 C17 1.386(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.376(3) . ?
C18 C19 1.510(4) . ?
