#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:00:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717521.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_7717521
loop_
_publ_author_name
'Kumar, Ashish'
'Kim, Dooyoung'
'Nguyen, Giao'
'Jiang, Chenggang'
'Chakraborty, Soumi'
'Teets, Thomas S.'
_publ_section_title
;
 Photophysical properties of three-coordinate heteroleptic Cu(I)
 β-diketiminate triarylphosphine complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              396
_journal_page_last               404
_journal_paper_doi               10.1039/d4dt02681k
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C35 H26 Cu F6 N2 P'
_chemical_formula_sum            'C35 H26 Cu F6 N2 P'
_chemical_formula_weight         683.09
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.290(2)
_cell_angle_beta                 108.137(2)
_cell_angle_gamma                92.018(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8151(15)
_cell_length_b                   12.675(2)
_cell_length_c                   14.113(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.42
_cell_volume                     1477.5(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0264
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21107
_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         27.594
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0287
_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)+(0.0398P)²+0.6812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6277
_reflns_number_total             6845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu6
_cod_depositor_comments
'Adding full bibliography for 7717519--7717527.cif.'
_cod_database_code               7717521
_shelx_shelxl_version_number     2018/3
_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   0.698
_shelx_estimated_absorpt_t_max   0.730
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 0.65276(2) 0.71044(2) 0.19490(2) 0.01398(6) Uani 1 1 d . . . . .
P1 P 0.56935(5) 0.81326(3) 0.30410(3) 0.01401(8) Uani 1 1 d . . . . .
F1 F 0.82599(12) 0.34099(7) 0.15736(8) 0.0252(2) Uani 1 1 d . . . . .
F2 F 0.67550(13) 0.32748(7) 0.00260(7) 0.0241(2) Uani 1 1 d . . . . .
F3 F 0.56869(12) 0.33304(7) 0.11990(7) 0.0228(2) Uani 1 1 d . . . . .
F4 F 0.78249(14) 0.72712(9) -0.11330(8) 0.0334(3) Uani 1 1 d . . . . .
F5 F 1.00805(12) 0.71272(9) -0.00113(8) 0.0299(2) Uani 1 1 d . . . . .
F6 F 0.87652(13) 0.57473(8) -0.10409(8) 0.0262(2) Uani 1 1 d . . . . .
N1 N 0.66625(15) 0.55352(10) 0.18497(10) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.74719(15) 0.72987(10) 0.08791(9) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.64980(19) 0.50422(11) 0.26677(11) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.7838(2) 0.47510(12) 0.33788(12) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.886435 0.483276 0.329919 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7669(2) 0.43388(13) 0.42086(13) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.858169 0.413758 0.469318 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6173(2) 0.42221(13) 0.43281(14) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.606070 0.394439 0.489524 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4847(2) 0.45104(13) 0.36209(14) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.382207 0.442597 0.370222 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4997(2) 0.49225(12) 0.27923(13) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.407904 0.512263 0.231104 0.024 Uiso 1 1 calc R U . . .
C21 C 0.78897(18) 0.83798(12) 0.07778(11) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.6780(2) 0.89117(13) 0.01240(12) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.576843 0.855531 -0.027665 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7153(2) 0.99697(14) 0.00571(14) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.639839 1.033031 -0.039685 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8618(2) 1.05002(13) 0.06480(14) 0.0257(4) Uani 1 1 d . . . . .
H24 H 0.886580 1.122264 0.060199 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9716(2) 0.99705(13) 0.13054(14) 0.0240(3) Uani 1 1 d . . . . .
H25 H 1.072080 1.033156 0.171109 0.029 Uiso 1 1 calc R U . . .
C26 C 0.93571(19) 0.89117(13) 0.13762(12) 0.0195(3) Uani 1 1 d . . . . .
H26 H 1.011279 0.855356 0.183215 0.023 Uiso 1 1 calc R U . . .
C31 C 0.69929(17) 0.49732(11) 0.10856(11) 0.0144(3) Uani 1 1 d . . . . .
C32 C 0.74572(18) 0.53898(12) 0.03429(11) 0.0155(3) Uani 1 1 d . . . . .
H32 H 0.757706 0.488425 -0.018987 0.019 Uiso 1 1 calc R U . . .
C33 C 0.77655(17) 0.64720(12) 0.02978(11) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.69199(19) 0.37471(12) 0.09713(12) 0.0170(3) Uani 1 1 d . . . . .
C35 C 0.85964(19) 0.66574(12) -0.04789(12) 0.0185(3) Uani 1 1 d . . . . .
C41 C 0.71483(18) 0.82262(12) 0.43088(11) 0.0168(3) Uani 1 1 d . . . . .
C42 C 0.7999(2) 0.91791(14) 0.48756(13) 0.0237(3) Uani 1 1 d . . . . .
H42 H 0.779990 0.983118 0.461842 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9136(2) 0.91806(16) 0.58154(14) 0.0313(4) Uani 1 1 d . . . . .
H43 H 0.970804 0.983342 0.619747 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9437(2) 0.82368(17) 0.61951(14) 0.0310(4) Uani 1 1 d . . . . .
H44 H 1.021918 0.823959 0.683494 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8590(2) 0.72808(15) 0.56377(13) 0.0279(4) Uani 1 1 d . . . . .
H45 H 0.879154 0.663172 0.589974 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7454(2) 0.72743(13) 0.47020(13) 0.0226(3) Uani 1 1 d . . . . .
H46 H 0.687910 0.662014 0.432521 0.027 Uiso 1 1 calc R U . . .
C51 C 0.38295(18) 0.76800(12) 0.32307(11) 0.0155(3) Uani 1 1 d . . . . .
C52 C 0.26593(19) 0.70240(12) 0.24400(12) 0.0193(3) Uani 1 1 d . . . . .
H52 H 0.285272 0.679836 0.181924 0.023 Uiso 1 1 calc R U . . .
C53 C 0.1215(2) 0.67007(13) 0.25577(14) 0.0246(3) Uani 1 1 d . . . . .
H53 H 0.043706 0.624016 0.202347 0.030 Uiso 1 1 calc R U . . .
C54 C 0.0905(2) 0.70469(14) 0.34508(14) 0.0257(4) Uani 1 1 d . . . . .
H54 H -0.009359 0.683746 0.352258 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2055(2) 0.77005(13) 0.42409(13) 0.0233(3) Uani 1 1 d . . . . .
H55 H 0.184224 0.793948 0.485287 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3519(2) 0.80057(13) 0.41371(12) 0.0199(3) Uani 1 1 d . . . . .
H56 H 0.431284 0.843803 0.468550 0.024 Uiso 1 1 calc R U . . .
C61 C 0.54199(18) 0.95292(11) 0.28888(11) 0.0160(3) Uani 1 1 d . . . . .
C62 C 0.4275(2) 1.01095(13) 0.31797(13) 0.0227(3) Uani 1 1 d . . . . .
H62 H 0.356143 0.976997 0.344933 0.027 Uiso 1 1 calc R U . . .
C63 C 0.4174(2) 1.11791(13) 0.30767(14) 0.0249(4) Uani 1 1 d . . . . .
H63 H 0.339662 1.156866 0.328122 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5199(2) 1.16842(12) 0.26776(12) 0.0205(3) Uani 1 1 d . . . . .
H64 H 0.512598 1.241705 0.260901 0.025 Uiso 1 1 calc R U . . .
C65 C 0.63287(19) 1.11123(13) 0.23796(12) 0.0205(3) Uani 1 1 d . . . . .
H65 H 0.703011 1.145388 0.210289 0.025 Uiso 1 1 calc R U . . .
C66 C 0.64423(19) 1.00401(12) 0.24835(12) 0.0188(3) Uani 1 1 d . . . . .
H66 H 0.722073 0.965377 0.227706 0.023 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
N2 Cu1 N1 96.70(5) . . ?
N2 Cu1 P1 136.91(4) . . ?
N1 Cu1 P1 126.26(4) . . ?
C61 P1 C51 103.03(7) . . ?
C61 P1 C41 103.73(7) . . ?
C51 P1 C41 102.25(7) . . ?
C61 P1 Cu1 118.66(5) . . ?
C51 P1 Cu1 117.60(5) . . ?
C41 P1 Cu1 109.55(5) . . ?
C31 N1 C11 120.91(12) . . ?
C31 N1 Cu1 121.14(10) . . ?
C11 N1 Cu1 117.82(10) . . ?
C33 N2 C21 120.79(12) . . ?
C33 N2 Cu1 121.42(10) . . ?
C21 N2 Cu1 117.75(10) . . ?
C12 C11 C16 119.68(14) . . ?
C12 C11 N1 120.61(14) . . ?
C16 C11 N1 119.55(14) . . ?
C11 C12 C13 119.83(16) . . ?
C14 C13 C12 120.19(16) . . ?
C15 C14 C13 119.82(15) . . ?
C14 C15 C16 120.63(16) . . ?
C15 C16 C11 119.84(16) . . ?
C22 C21 C26 119.86(14) . . ?
C22 C21 N2 119.65(14) . . ?
C26 C21 N2 120.37(13) . . ?
C21 C22 C23 119.79(16) . . ?
C24 C23 C22 120.49(16) . . ?
C25 C24 C23 119.55(15) . . ?
C24 C25 C26 120.45(16) . . ?
C21 C26 C25 119.84(15) . . ?
N1 C31 C32 125.98(13) . . ?
N1 C31 C34 119.91(12) . . ?
C32 C31 C34 114.10(13) . . ?
C31 C32 C33 127.19(14) . . ?
N2 C33 C32 126.06(13) . . ?
N2 C33 C35 119.76(13) . . ?
C32 C33 C35 114.11(13) . . ?
F3 C34 F2 105.86(12) . . ?
F3 C34 F1 106.94(12) . . ?
F2 C34 F1 106.28(12) . . ?
F3 C34 C31 112.61(12) . . ?
F2 C34 C31 112.79(12) . . ?
F1 C34 C31 111.89(12) . . ?
F4 C35 F5 107.49(13) . . ?
F4 C35 F6 105.84(13) . . ?
F5 C35 F6 105.97(13) . . ?
F4 C35 C33 113.49(13) . . ?
F5 C35 C33 110.38(13) . . ?
F6 C35 C33 113.20(12) . . ?
C42 C41 C46 118.96(15) . . ?
C42 C41 P1 123.64(12) . . ?
C46 C41 P1 117.35(12) . . ?
C43 C42 C41 120.39(16) . . ?
C44 C43 C42 120.27(17) . . ?
C43 C44 C45 119.85(17) . . ?
C46 C45 C44 120.16(17) . . ?
C45 C46 C41 120.37(16) . . ?
C56 C51 C52 118.92(14) . . ?
C56 C51 P1 121.57(12) . . ?
C52 C51 P1 119.46(12) . . ?
C53 C52 C51 120.34(15) . . ?
C54 C53 C52 120.28(16) . . ?
C53 C54 C55 119.94(15) . . ?
C54 C55 C56 120.06(16) . . ?
C55 C56 C51 120.42(15) . . ?
C66 C61 C62 118.88(14) . . ?
C66 C61 P1 117.67(11) . . ?
C62 C61 P1 123.43(12) . . ?
C63 C62 C61 120.33(15) . . ?
C64 C63 C62 120.54(15) . . ?
C65 C64 C63 119.50(14) . . ?
C64 C65 C66 120.36(15) . . ?
C65 C66 C61 120.39(14) . . ?
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 N2 1.9770(13) . ?
Cu1 N1 1.9840(13) . ?
Cu1 P1 2.1928(5) . ?
P1 C61 1.8291(15) . ?
P1 C51 1.8309(16) . ?
P1 C41 1.8328(16) . ?
F1 C34 1.3475(18) . ?
F2 C34 1.3424(18) . ?
F3 C34 1.3378(17) . ?
F4 C35 1.3318(18) . ?
F5 C35 1.3401(19) . ?
F6 C35 1.3429(18) . ?
N1 C31 1.321(2) . ?
N1 C11 1.4318(18) . ?
N2 C33 1.320(2) . ?
N2 C21 1.4448(18) . ?
C11 C12 1.392(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.386(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.388(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.386(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.393(2) . ?
C31 C32 1.399(2) . ?
C31 C34 1.536(2) . ?
C32 C33 1.403(2) . ?
C33 C35 1.535(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.400(2) . ?
C42 C43 1.391(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.385(2) . ?
C51 C56 1.398(2) . ?
C51 C52 1.399(2) . ?
C52 C53 1.390(2) . ?
C53 C54 1.385(3) . ?
C54 C55 1.389(3) . ?
C55 C56 1.391(2) . ?
C61 C66 1.395(2) . ?
C61 C62 1.397(2) . ?
C62 C63 1.387(2) . ?
C63 C64 1.387(2) . ?
C64 C65 1.385(2) . ?
C65 C66 1.392(2) . ?
