#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:55:55 +0200 (jue 06 de ago de 2020) $
#$Revision: 254965 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/47/7704736.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_7704736
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            'C18 Cu F17 N2 O'
_chemical_formula_weight         646.74
_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_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                82.526(7)
_cell_angle_beta                 83.221(7)
_cell_angle_gamma                76.884(7)
_cell_formula_units_Z            2
_cell_length_a                   5.2839(8)
_cell_length_b                   9.5521(14)
_cell_length_c                   20.684(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      2.32
_cell_volume                     1003.9(3)
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_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 APEX2(v2009.5-1)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34292
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.888
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_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    2.140
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+0.5503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5243
_reflns_number_total             6192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01943g2.cif
_cod_data_source_block           kh_v092_2m
_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_database_code               7704736
_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   0.659
_shelx_estimated_absorpt_t_max   0.879
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
Cu1 Cu 0.76333(4) 0.01562(2) 0.22195(2) 0.02397(7) Uani 1 1 d . . . . .
C4 C 0.827(2) 0.2248(18) 0.3930(4) 0.0294(19) Uani 0.52(6) 1 d D . P A 1
F1 F 1.025(2) 0.1204(13) 0.4116(10) 0.061(3) Uani 0.52(6) 1 d D . P A 1
F2 F 0.919(4) 0.3445(15) 0.3816(9) 0.048(3) Uani 0.52(6) 1 d D . P A 1
F3 F 0.6393(18) 0.2390(18) 0.4414(5) 0.0412(18) Uani 0.52(6) 1 d D . P A 1
C4' C 0.832(3) 0.2046(19) 0.3946(5) 0.038(3) Uani 0.48(6) 1 d D . P A 2
F1' F 1.034(2) 0.1141(13) 0.4204(8) 0.0443(19) Uani 0.48(6) 1 d D . P A 2
F2' F 0.890(4) 0.3347(15) 0.3826(10) 0.042(2) Uani 0.48(6) 1 d D . P A 2
F3' F 0.635(2) 0.214(3) 0.4419(6) 0.058(3) Uani 0.48(6) 1 d D . P A 2
F4 F 0.4721(3) 0.40661(13) 0.33215(5) 0.0426(3) Uani 1 1 d . . . . .
F5 F 0.4377(3) 0.56561(13) 0.21668(6) 0.0457(3) Uani 1 1 d . . . . .
F6 F 0.2443(2) 0.46935(12) 0.15518(5) 0.0350(3) Uani 1 1 d . . . . .
F7 F 0.1010(3) 0.47974(15) 0.25542(6) 0.0512(4) Uani 1 1 d . . . . .
F8 F 0.6229(3) -0.07858(14) 0.42791(5) 0.0388(3) Uani 1 1 d . . . . .
F9 F 0.8915(3) -0.32345(14) 0.49024(6) 0.0504(4) Uani 1 1 d . . . . .
F10 F 1.3855(3) -0.44257(13) 0.44357(6) 0.0527(4) Uani 1 1 d . . . . .
F11 F 1.6028(3) -0.31878(14) 0.33007(7) 0.0450(3) Uani 1 1 d . . . . .
F12 F 1.3270(2) -0.08120(14) 0.26533(6) 0.0392(3) Uani 1 1 d . . . . .
F13 F 0.2415(2) 0.08116(13) 0.13500(6) 0.0359(3) Uani 1 1 d . . . . .
F14 F 0.2309(3) 0.10464(14) 0.00445(6) 0.0396(3) Uani 1 1 d . . . . .
F15 F 0.5290(3) 0.26528(16) -0.07523(5) 0.0459(3) Uani 1 1 d . . . . .
F16 F 0.8355(3) 0.40541(14) -0.02225(6) 0.0415(3) Uani 1 1 d . . . . .
F17 F 0.8393(2) 0.38628(13) 0.10866(5) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.9155(4) -0.23704(19) 0.14905(9) 0.0575(5) Uani 1 1 d . . . . .
N1 N 0.8262(3) 0.04977(16) 0.30878(7) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.5674(3) 0.20733(15) 0.19380(6) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.7400(4) 0.17658(19) 0.33087(8) 0.0270(3) Uani 1 1 d D . . . .
C2 C 0.5714(4) 0.29142(19) 0.29750(8) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.4968(3) 0.30980(18) 0.23403(8) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.3189(4) 0.4575(2) 0.21521(9) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.9703(4) -0.07208(18) 0.34575(8) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.8643(4) -0.1377(2) 0.40334(8) 0.0290(4) Uani 1 1 d . . . . .
C8 C 1.0020(5) -0.2630(2) 0.43555(8) 0.0342(4) Uani 1 1 d . . . . .
C9 C 1.2496(5) -0.32476(19) 0.41144(9) 0.0360(5) Uani 1 1 d . . . . .
C10 C 1.3598(4) -0.2629(2) 0.35393(10) 0.0333(4) Uani 1 1 d . . . . .
C11 C 1.2180(4) -0.1392(2) 0.32182(9) 0.0288(4) Uani 1 1 d . . . . .
C12 C 0.5410(3) 0.23313(17) 0.12577(7) 0.0224(3) Uani 1 1 d . . . . .
C13 C 0.3888(3) 0.16295(18) 0.09702(8) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.3820(4) 0.17430(19) 0.03008(8) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.5321(4) 0.2559(2) -0.01042(8) 0.0304(4) Uani 1 1 d . . . . .
C16 C 0.6861(4) 0.3266(2) 0.01643(8) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.6893(3) 0.31556(18) 0.08351(8) 0.0245(3) Uani 1 1 d . . . . .
C18 C 0.8599(4) -0.1414(2) 0.17757(9) 0.0312(4) 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'
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
C18 Cu1 N2 129.01(7) . . ?
C18 Cu1 N1 132.28(7) . . ?
N2 Cu1 N1 98.68(6) . . ?
F3 C4 F2 109.2(9) . . ?
F3 C4 F1 109.3(8) . . ?
F2 C4 F1 105.8(8) . . ?
F3 C4 C1 112.5(9) . . ?
F2 C4 C1 114.2(13) . . ?
F1 C4 C1 105.5(14) . . ?
F1' C4' F2' 107.7(9) . . ?
F1' C4' F3' 105.9(9) . . ?
F2' C4' F3' 106.7(10) . . ?
F1' C4' C1 120.3(14) . . ?
F2' C4' C1 105.6(14) . . ?
F3' C4' C1 110.0(11) . . ?
C1 N1 C6 123.30(14) . . ?
C1 N1 Cu1 121.75(11) . . ?
C6 N1 Cu1 114.95(11) . . ?
C3 N2 C12 123.40(14) . . ?
C3 N2 Cu1 121.78(11) . . ?
C12 N2 Cu1 114.22(11) . . ?
N1 C1 C2 122.98(15) . . ?
N1 C1 C4' 119.4(7) . . ?
C2 C1 C4' 117.6(7) . . ?
N1 C1 C4 125.6(6) . . ?
C2 C1 C4 111.3(6) . . ?
F4 C2 C3 114.41(15) . . ?
F4 C2 C1 114.61(15) . . ?
C3 C2 C1 130.92(16) . . ?
N2 C3 C2 122.92(15) . . ?
N2 C3 C5 122.85(15) . . ?
C2 C3 C5 114.22(15) . . ?
F5 C5 F6 106.59(15) . . ?
F5 C5 F7 108.04(16) . . ?
F6 C5 F7 106.25(16) . . ?
F5 C5 C3 111.72(16) . . ?
F6 C5 C3 112.55(14) . . ?
F7 C5 C3 111.37(15) . . ?
C11 C6 C7 116.78(16) . . ?
C11 C6 N1 120.27(15) . . ?
C7 C6 N1 122.66(17) . . ?
F8 C7 C8 119.44(17) . . ?
F8 C7 C6 119.16(16) . . ?
C8 C7 C6 121.41(19) . . ?
F9 C8 C9 120.22(17) . . ?
F9 C8 C7 119.4(2) . . ?
C9 C8 C7 120.35(17) . . ?
F10 C9 C8 120.38(19) . . ?
F10 C9 C10 119.9(2) . . ?
C8 C9 C10 119.67(17) . . ?
F11 C10 C11 119.77(18) . . ?
F11 C10 C9 120.98(18) . . ?
C11 C10 C9 119.22(19) . . ?
F12 C11 C10 118.51(18) . . ?
F12 C11 C6 118.96(15) . . ?
C10 C11 C6 122.53(17) . . ?
C13 C12 C17 116.48(14) . . ?
C13 C12 N2 120.98(15) . . ?
C17 C12 N2 122.09(15) . . ?
F13 C13 C14 118.43(16) . . ?
F13 C13 C12 119.53(15) . . ?
C14 C13 C12 122.03(16) . . ?
F14 C14 C15 119.97(16) . . ?
F14 C14 C13 119.92(17) . . ?
C15 C14 C13 120.11(17) . . ?
F15 C15 C16 120.39(17) . . ?
F15 C15 C14 120.22(18) . . ?
C16 C15 C14 119.39(15) . . ?
F16 C16 C15 120.26(16) . . ?
F16 C16 C17 119.73(18) . . ?
C15 C16 C17 120.01(17) . . ?
F17 C17 C16 119.01(16) . . ?
F17 C17 C12 119.02(14) . . ?
C16 C17 C12 121.97(17) . . ?
O1 C18 Cu1 178.33(18) . . ?
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
Cu1 C18 1.804(2) . ?
Cu1 N2 1.9413(14) . ?
Cu1 N1 1.9455(14) . ?
C4 F3 1.321(9) . ?
C4 F2 1.325(9) . ?
C4 F1 1.328(8) . ?
C4 C1 1.570(7) . ?
C4' F1' 1.328(10) . ?
C4' F2' 1.332(10) . ?
C4' F3' 1.339(10) . ?
C4' C1 1.532(10) . ?
F4 C2 1.362(2) . ?
F5 C5 1.329(2) . ?
F6 C5 1.330(2) . ?
F7 C5 1.331(2) . ?
F8 C7 1.341(2) . ?
F9 C8 1.335(2) . ?
F10 C9 1.332(2) . ?
F11 C10 1.336(2) . ?
F12 C11 1.349(2) . ?
F13 C13 1.343(2) . ?
F14 C14 1.340(2) . ?
F15 C15 1.3335(19) . ?
F16 C16 1.340(2) . ?
F17 C17 1.337(2) . ?
O1 C18 1.116(2) . ?
N1 C1 1.315(2) . ?
N1 C6 1.422(2) . ?
N2 C3 1.328(2) . ?
N2 C12 1.4145(19) . ?
C1 C2 1.407(2) . ?
C2 C3 1.393(2) . ?
C3 C5 1.539(2) . ?
C6 C11 1.385(3) . ?
C6 C7 1.391(2) . ?
C7 C8 1.385(3) . ?
C8 C9 1.371(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.382(3) . ?
C12 C13 1.383(2) . ?
C12 C17 1.392(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.376(3) . ?
C15 C16 1.371(3) . ?
C16 C17 1.380(2) . ?
