#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:00:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717519.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_7717519
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_sum            'C35 H32 Cu N2 P'
_chemical_formula_weight         575.13
_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                98.8780(10)
_cell_angle_beta                 107.3710(10)
_cell_angle_gamma                92.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7263(9)
_cell_length_b                   12.4897(12)
_cell_length_c                   13.9463(14)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.46
_cell_volume                     1427.5(2)
_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 0.996
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_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            20264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0283
_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)+(0.0355P)²+0.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5861
_reflns_number_total             6557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu1
_cod_depositor_comments
'Adding full bibliography for 7717519--7717527.cif.'
_cod_database_code               7717519
_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   0.691
_shelx_estimated_absorpt_t_max   0.816
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 0.65694(2) 0.20951(2) 0.18875(2) 0.01699(6) Uani 1 1 d . . . . .
P1 P 0.57132(5) 0.31295(3) 0.29942(3) 0.01636(9) Uani 1 1 d . . . . .
N1 N 0.67213(16) 0.05139(10) 0.17528(10) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.75163(15) 0.23154(10) 0.08168(10) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.64782(19) -0.00096(11) 0.25428(12) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.7776(2) -0.03356(12) 0.32658(13) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.881959 -0.029287 0.318669 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7552(2) -0.07228(13) 0.41021(13) 0.0292(4) Uani 1 1 d . . . . .
H13 H 0.844548 -0.093901 0.459207 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6037(2) -0.07955(13) 0.42256(13) 0.0305(4) Uani 1 1 d . . . . .
H14 H 0.588991 -0.104980 0.480253 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4744(2) -0.04942(13) 0.35010(14) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.369964 -0.054998 0.357827 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4950(2) -0.01098(12) 0.26590(13) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.404678 0.008500 0.216154 0.028 Uiso 1 1 calc R U . . .
C21 C 0.79015(19) 0.34056(12) 0.07039(12) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.93573(19) 0.39799(13) 0.12990(12) 0.0228(3) Uani 1 1 d . . . . .
H22 H 1.013516 0.363320 0.175495 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9680(2) 0.50602(13) 0.12295(14) 0.0279(4) Uani 1 1 d . . . . .
H23 H 1.067765 0.544686 0.163777 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8557(2) 0.55735(13) 0.05700(14) 0.0302(4) Uani 1 1 d . . . . .
H24 H 0.877578 0.631304 0.052886 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7107(2) 0.50028(14) -0.00317(14) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.633731 0.534870 -0.049382 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6778(2) 0.39249(13) 0.00408(13) 0.0262(3) Uani 1 1 d . . . . .
H26 H 0.577786 0.354077 -0.036648 0.031 Uiso 1 1 calc R U . . .
C31 C 0.70894(19) -0.00680(12) 0.09824(12) 0.0208(3) Uani 1 1 d . . . . .
C32 C 0.75849(19) 0.03941(12) 0.02546(12) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.776778 -0.011004 -0.027530 0.027 Uiso 1 1 calc R U . . .
C33 C 0.78484(18) 0.14988(12) 0.02003(12) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.6953(2) -0.13020(12) 0.08425(14) 0.0299(4) Uani 1 1 d . . . . .
H34A H 0.780878 -0.153507 0.138369 0.045 Uiso 1 1 calc R U . . .
H34B H 0.706107 -0.160445 0.017682 0.045 Uiso 1 1 calc R U . . .
H34C H 0.589975 -0.156268 0.087660 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8583(2) 0.17340(14) -0.06121(14) 0.0306(4) Uani 1 1 d . . . . .
H35A H 0.784060 0.212215 -0.108712 0.046 Uiso 1 1 calc R U . . .
H35B H 0.877573 0.104749 -0.098563 0.046 Uiso 1 1 calc R U . . .
H35C H 0.960655 0.218420 -0.028824 0.046 Uiso 1 1 calc R U . . .
C41 C 0.71445(18) 0.32160(12) 0.42749(11) 0.0188(3) Uani 1 1 d . . . . .
C42 C 0.7985(2) 0.41836(13) 0.48682(13) 0.0252(3) Uani 1 1 d . . . . .
H42 H 0.778477 0.485222 0.462819 0.030 Uiso 1 1 calc R U . . .
C43 C 0.9117(2) 0.41714(16) 0.58128(14) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.969107 0.483198 0.621290 0.039 Uiso 1 1 calc R U . . .
C44 C 0.9408(2) 0.32048(17) 0.61698(13) 0.0329(4) Uani 1 1 d . . . . .
H44 H 1.018324 0.320027 0.681327 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8566(2) 0.22387(15) 0.55880(13) 0.0297(4) Uani 1 1 d . . . . .
H45 H 0.876261 0.157406 0.583633 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7443(2) 0.22408(13) 0.46471(12) 0.0243(3) Uani 1 1 d . . . . .
H46 H 0.687098 0.157725 0.425217 0.029 Uiso 1 1 calc R U . . .
C51 C 0.38175(18) 0.26711(11) 0.31733(12) 0.0180(3) Uani 1 1 d . . . . .
C52 C 0.26428(19) 0.20291(12) 0.23589(13) 0.0236(3) Uani 1 1 d . . . . .
H52 H 0.284951 0.181883 0.172814 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1172(2) 0.16944(14) 0.24628(15) 0.0309(4) Uani 1 1 d . . . . .
H53 H 0.038689 0.124569 0.190800 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0849(2) 0.20139(14) 0.33738(15) 0.0320(4) Uani 1 1 d . . . . .
H54 H -0.016320 0.179390 0.344036 0.038 Uiso 1 1 calc R U . . .
C55 C 0.2002(2) 0.26538(14) 0.41865(14) 0.0282(4) Uani 1 1 d . . . . .
H55 H 0.177764 0.287636 0.480972 0.034 Uiso 1 1 calc R U . . .
C56 C 0.3487(2) 0.29720(12) 0.40945(13) 0.0230(3) Uani 1 1 d . . . . .
H56 H 0.428358 0.339647 0.466087 0.028 Uiso 1 1 calc R U . . .
C61 C 0.54562(18) 0.45561(11) 0.28638(11) 0.0183(3) Uani 1 1 d . . . . .
C62 C 0.4277(2) 0.51403(12) 0.31417(13) 0.0252(3) Uani 1 1 d . . . . .
H62 H 0.354318 0.479516 0.340685 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4174(2) 0.62254(13) 0.30318(14) 0.0280(4) Uani 1 1 d . . . . .
H63 H 0.337716 0.662054 0.323050 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5224(2) 0.67332(12) 0.26348(12) 0.0239(3) Uani 1 1 d . . . . .
H64 H 0.514377 0.747319 0.255667 0.029 Uiso 1 1 calc R U . . .
C65 C 0.6387(2) 0.61605(12) 0.23527(12) 0.0232(3) Uani 1 1 d . . . . .
H65 H 0.711022 0.650778 0.208073 0.028 Uiso 1 1 calc R U . . .
C66 C 0.65056(19) 0.50746(12) 0.24654(12) 0.0212(3) Uani 1 1 d . . . . .
H66 H 0.730869 0.468528 0.226874 0.025 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'
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 96.47(5) . . ?
N2 Cu1 P1 136.18(4) . . ?
N1 Cu1 P1 127.25(4) . . ?
C51 P1 C41 102.14(7) . . ?
C51 P1 C61 102.82(7) . . ?
C41 P1 C61 103.72(7) . . ?
C51 P1 Cu1 117.66(5) . . ?
C41 P1 Cu1 109.67(5) . . ?
C61 P1 Cu1 118.77(5) . . ?
C31 N1 C11 119.45(12) . . ?
C31 N1 Cu1 122.84(10) . . ?
C11 N1 Cu1 117.67(9) . . ?
C33 N2 C21 118.29(13) . . ?
C33 N2 Cu1 122.95(10) . . ?
C21 N2 Cu1 118.75(10) . . ?
C16 C11 C12 118.74(14) . . ?
C16 C11 N1 120.03(14) . . ?
C12 C11 N1 120.96(14) . . ?
C13 C12 C11 120.43(16) . . ?
C14 C13 C12 120.49(16) . . ?
C15 C14 C13 119.27(15) . . ?
C14 C15 C16 120.79(16) . . ?
C15 C16 C11 120.24(16) . . ?
C26 C21 C22 119.09(14) . . ?
C26 C21 N2 120.11(14) . . ?
C22 C21 N2 120.68(14) . . ?
C21 C22 C23 120.31(15) . . ?
C24 C23 C22 120.36(16) . . ?
C23 C24 C25 119.64(15) . . ?
C24 C25 C26 120.08(16) . . ?
C21 C26 C25 120.51(16) . . ?
N1 C31 C32 123.56(13) . . ?
N1 C31 C34 120.00(14) . . ?
C32 C31 C34 116.43(14) . . ?
C31 C32 C33 129.09(14) . . ?
N2 C33 C32 123.99(14) . . ?
N2 C33 C35 119.92(13) . . ?
C32 C33 C35 116.08(14) . . ?
C42 C41 C46 119.09(15) . . ?
C42 C41 P1 123.67(12) . . ?
C46 C41 P1 117.19(12) . . ?
C43 C42 C41 120.10(16) . . ?
C44 C43 C42 120.33(17) . . ?
C43 C44 C45 119.95(16) . . ?
C46 C45 C44 120.21(16) . . ?
C45 C46 C41 120.32(15) . . ?
C52 C51 C56 118.79(14) . . ?
C52 C51 P1 119.19(12) . . ?
C56 C51 P1 121.99(12) . . ?
C53 C52 C51 120.52(16) . . ?
C54 C53 C52 120.13(16) . . ?
C55 C54 C53 119.91(16) . . ?
C54 C55 C56 120.24(16) . . ?
C55 C56 C51 120.39(16) . . ?
C66 C61 C62 118.86(13) . . ?
C66 C61 P1 117.44(11) . . ?
C62 C61 P1 123.70(12) . . ?
C63 C62 C61 120.25(15) . . ?
C64 C63 C62 120.40(15) . . ?
C65 C64 C63 119.76(14) . . ?
C64 C65 C66 120.22(14) . . ?
C61 C66 C65 120.50(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 1.9581(13) . ?
Cu1 N1 1.9681(12) . ?
Cu1 P1 2.1811(4) . ?
P1 C51 1.8289(15) . ?
P1 C41 1.8330(16) . ?
P1 C61 1.8342(15) . ?
N1 C31 1.330(2) . ?
N1 C11 1.4274(19) . ?
N2 C33 1.328(2) . ?
N2 C21 1.4334(18) . ?
C11 C16 1.393(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.385(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.391(2) . ?
C21 C26 1.389(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.382(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.391(2) . ?
C31 C32 1.405(2) . ?
C31 C34 1.519(2) . ?
C32 C33 1.407(2) . ?
C33 C35 1.517(2) . ?
C41 C42 1.394(2) . ?
C41 C46 1.400(2) . ?
C42 C43 1.394(2) . ?
C43 C44 1.380(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.384(2) . ?
C51 C52 1.394(2) . ?
C51 C56 1.398(2) . ?
C52 C53 1.390(2) . ?
C53 C54 1.385(3) . ?
C54 C55 1.383(3) . ?
C55 C56 1.389(2) . ?
C61 C66 1.391(2) . ?
C61 C62 1.396(2) . ?
C62 C63 1.391(2) . ?
C63 C64 1.384(2) . ?
C64 C65 1.380(2) . ?
C65 C66 1.393(2) . ?
