#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:06:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/57/7045745.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_7045745
loop_
_publ_author_name
'Zhang, Song-Lin'
'Xiao, Chang'
'Wan, Hai-Xing'
_publ_section_title
;
 Diverse copper(iii) trifluoromethyl complexes with mono-, bi- and
 tridentate ligands and their versatile reactivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4779
_journal_page_last               4784
_journal_paper_doi               10.1039/c8dt00291f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C11 H11 Cu F9 N'
_chemical_formula_sum            'C11 H11 Cu F9 N'
_chemical_formula_weight         391.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4272(4)
_cell_length_b                   19.4683(9)
_cell_length_c                   8.9136(4)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.96
_cell_volume                     1462.39(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4061
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_min         3.963
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5599
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0405
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                827
_reflns_number_total             911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00291f2.cif
_cod_data_source_block           t_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045744--7045745.cif.'
_cod_database_code               7045745
_shelx_shelxl_version_number     2016/6
_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   0.648
_shelx_estimated_absorpt_t_max   0.732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -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_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 0.000000 0.10004(2) 0.250000 0.0409(3) Uani 1 4 d S T P A 4
F1 F 0.3012(4) 0.16250(16) 0.250000 0.1069(14) Uani 1 2 d S T P A 4
F2 F 0.3004(3) 0.06735(14) 0.1333(3) 0.1078(9) Uani 1 1 d . . . B 4
F3 F -0.1203(5) -0.03027(19) 0.3107(7) 0.103(2) Uani 0.5 1 d . . P A .
F4 F 0.000000 -0.0182(4) 0.3958(11) 0.144(4) Uani 0.5 2 d S T P A .
N1 N 0.000000 0.19910(19) 0.250000 0.0402(8) Uani 1 4 d S T P A 4
C1 C 0.000000 0.23381(18) 0.1194(4) 0.0482(8) Uani 1 2 d S T P A 4
C2 C 0.000000 0.30342(17) 0.1172(5) 0.0587(9) Uani 1 2 d S T P A 4
H2 H 0.000000 0.326270 0.025580 0.070 Uiso 1 2 calc R U P A 4
C3 C 0.000000 0.3414(2) 0.250000 0.0568(13) Uani 1 4 d S T P A 4
C4 C 0.000000 0.1915(2) -0.0223(4) 0.0778(13) Uani 1 2 d S T P . .
H4A H -0.021611 0.220591 -0.106705 0.117 Uiso 0.5 1 calc R U P A 4
H4B H -0.080305 0.156615 -0.015448 0.117 Uiso 0.5 1 calc R U P A 4
H4C H 0.101916 0.170181 -0.034799 0.117 Uiso 0.5 1 calc R U P A 4
C5 C 0.000000 0.4174(7) 0.250000 0.048(3) Uiso 0.5 4 d S . P C 1
C5A C 0.000000 0.4190(11) 0.304(2) 0.057(3) Uiso 0.25 2 d S . P D 2
C6 C 0.2351(5) 0.09889(16) 0.250000 0.0593(10) Uani 1 2 d S T P . .
C7 C 0.000000 -0.0006(3) 0.250000 0.0619(14) Uani 1 4 d S T P . .
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Cu1 C7 180.0 . .
N1 Cu1 C6 90.65(9) . .
C7 Cu1 C6 89.35(9) . .
N1 Cu1 C6 90.65(9) . 11
C7 Cu1 C6 89.35(9) . 11
C6 Cu1 C6 178.70(18) . 11
F3 F3 C7 65.1(3) 10_556 .
F3 F3 F4 126.1(4) 10_556 .
C7 F3 F4 62.9(4) . .
F3 F4 F3 103.8(8) . 11
F3 F4 C7 58.4(4) . .
F3 F4 C7 58.4(4) 11 .
C1 N1 Cu1 120.1(2) . .
C1 N1 Cu1 120.1(2) 10_556 .
N1 C1 C2 121.0(3) . .
N1 C1 C4 116.7(3) . .
C2 C1 C4 122.3(4) . .
C1 C2 C3 121.2(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C2 116.0(4) 10_556 .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
F2 C6 F1 104.6(3) . .
F2 C6 F1 104.6(3) 10_556 .
F2 C6 Cu1 114.8(2) . .
F2 C6 Cu1 114.8(2) 10_556 .
F1 C6 Cu1 113.6(3) . .
F3 C7 F3 49.7(5) . 10_556
F3 C7 F3 104.1(5) . 11
F3 C7 F3 126.7(5) 10_556 11
F3 C7 F3 126.7(5) . 4
F3 C7 F3 104.1(5) 10_556 4
F3 C7 F3 49.7(5) 11 4
F3 C7 F4 107.0(4) . 10_556
F3 C7 F4 58.6(3) 10_556 10_556
F3 C7 F4 107.0(4) 11 10_556
F3 C7 F4 58.6(3) 4 10_556
F3 C7 F4 58.6(3) . .
F3 C7 F4 107.0(4) 10_556 .
F3 C7 F4 58.6(3) 11 .
F3 C7 F4 107.0(4) 4 .
F4 C7 F4 150.6(9) 10_556 .
F3 C7 Cu1 116.7(3) . .
F3 C7 Cu1 116.7(3) 10_556 .
F3 C7 Cu1 116.7(3) 11 .
F3 C7 Cu1 116.7(3) 4 .
F4 C7 Cu1 104.7(4) 10_556 .
F4 C7 Cu1 104.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.929(4) .
Cu1 C7 1.960(5) .
Cu1 C6 1.982(5) .
Cu1 C6 1.982(5) 11
F1 C6 1.358(5) .
F2 C6 1.327(3) .
F3 F3 1.082(12) 10_556
F3 C7 1.286(4) .
F3 F4 1.289(7) .
F4 C7 1.344(9) .
N1 C1 1.346(4) .
N1 C1 1.346(4) 10_556
C1 C2 1.355(5) .
C1 C4 1.508(5) .
C2 C3 1.396(5) .
C2 H2 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 H4A 0.96(3) 11
C4 H4B 0.96(7) 11
C4 H4C 0.96(4) 11
C5A C5A 0.96(4) 10_556
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
F3 F3 F4 F3 -21.5(7) 10_556 11
C7 F3 F4 F3 -38.4(5) . 11
F3 F3 F4 C7 16.9(5) 10_556 .
C1 N1 C1 C2 0.000(1) 10_556 .
Cu1 N1 C1 C2 180.000(1) . .
C1 N1 C1 C4 180.000(0) 10_556 .
Cu1 N1 C1 C4 0.000(1) . .
N1 C1 C2 C3 0.000(1) . .
C4 C1 C2 C3 180.000(0) . .
C1 C2 C3 C2 0.000(1) . 10_556
F4 F3 C7 F3 165.0(4) . 10_556
F3 F3 C7 F3 -126.5(5) 10_556 11
F4 F3 C7 F3 38.6(6) . 11
F3 F3 C7 F3 -76.54(18) 10_556 4
F4 F3 C7 F3 88.5(5) . 4
F3 F3 C7 F4 -13.3(4) 10_556 10_556
F4 F3 C7 F4 151.7(8) . 10_556
F3 F3 C7 F4 -165.0(4) 10_556 .
F3 F3 C7 Cu1 103.46(18) 10_556 .
F4 F3 C7 Cu1 -91.5(5) . .
F3 F4 C7 F3 134.9(7) 11 .
F3 F4 C7 F3 -11.9(3) . 10_556
F3 F4 C7 F3 123.0(5) 11 10_556
F3 F4 C7 F3 -134.9(7) . 11
F3 F4 C7 F3 -123.0(5) . 4
F3 F4 C7 F3 11.9(3) 11 4
F3 F4 C7 F4 -67.5(3) . 10_556
F3 F4 C7 F4 67.5(3) 11 10_556
F3 F4 C7 Cu1 112.5(3) . .
F3 F4 C7 Cu1 -112.5(3) 11 .
