#------------------------------------------------------------------------------
#$Date: 2024-11-19 01:53:10 +0200 (Tue, 19 Nov 2024) $
#$Revision: 295988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717523.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_7717523
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_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d4dt02681k
_journal_year                    2024
_chemical_formula_sum            'C39 H40 Cu N2 P'
_chemical_formula_weight         631.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 104.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5139(14)
_cell_length_b                   20.262(3)
_cell_length_c                   16.342(2)
_cell_measurement_reflns_used    6134
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.24
_cell_volume                     3368.7(8)
_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      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.634
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0351
_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)+(0.0386P)²+0.4856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6142
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu7
_cod_original_cell_volume        3368.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717523
_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   0.722
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.73702(2) 0.47925(2) 0.22707(2) 0.02938(7) Uani 1 1 d . . . . .
P1 P 0.66392(4) 0.48939(2) 0.33929(3) 0.02875(11) Uani 1 1 d . . . . .
N1 N 0.75754(14) 0.53922(7) 0.13809(9) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.78875(15) 0.39873(7) 0.17764(10) 0.0349(3) Uani 1 1 d . . . . .
C11 C 0.72502(17) 0.60688(9) 0.14489(11) 0.0307(4) Uani 1 1 d . . . . .
C12 C 0.8240(2) 0.65134(10) 0.18337(12) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.7903(3) 0.71580(11) 0.19557(14) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.856761 0.746313 0.221680 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6616(3) 0.73636(10) 0.17037(15) 0.0573(7) Uani 1 1 d . . . . .
H14 H 0.639954 0.780936 0.178820 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5642(2) 0.69264(11) 0.13299(14) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.475748 0.707439 0.115697 0.060 Uiso 1 1 calc R U . . .
C16 C 0.59325(18) 0.62704(9) 0.12009(12) 0.0362(4) Uani 1 1 d . . . . .
C17 C 0.9627(2) 0.62670(12) 0.21619(16) 0.0608(7) Uani 1 1 d . . . . .
H17A H 1.018963 0.662991 0.243865 0.091 Uiso 1 1 calc R U . . .
H17B H 0.995188 0.609926 0.168996 0.091 Uiso 1 1 calc R U . . .
H17C H 0.964098 0.591151 0.257081 0.091 Uiso 1 1 calc R U . . .
C18 C 0.48659(19) 0.57798(11) 0.08304(15) 0.0518(5) Uani 1 1 d . . . . .
H18A H 0.401111 0.600281 0.069592 0.078 Uiso 1 1 calc R U . . .
H18B H 0.486797 0.542699 0.124090 0.078 Uiso 1 1 calc R U . . .
H18C H 0.502467 0.559047 0.031324 0.078 Uiso 1 1 calc R U . . .
C21 C 0.77448(19) 0.33757(9) 0.21784(13) 0.0374(4) Uani 1 1 d . . . . .
C22 C 0.86939(19) 0.31863(10) 0.29007(15) 0.0447(5) Uani 1 1 d . . . . .
C23 C 0.8498(2) 0.26133(11) 0.33202(17) 0.0577(6) Uani 1 1 d . . . . .
H23 H 0.913226 0.248345 0.381834 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7394(2) 0.22313(11) 0.30209(19) 0.0601(7) Uani 1 1 d . . . . .
H24 H 0.727745 0.183691 0.330803 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6467(2) 0.24183(10) 0.23132(17) 0.0533(6) Uani 1 1 d . . . . .
H25 H 0.570885 0.215094 0.211566 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6605(2) 0.29933(9) 0.18722(14) 0.0422(5) Uani 1 1 d . . . . .
C27 C 0.9914(2) 0.35964(11) 0.32100(17) 0.0594(6) Uani 1 1 d . . . . .
H27A H 1.040223 0.343758 0.376721 0.089 Uiso 1 1 calc R U . . .
H27B H 0.966651 0.405899 0.325330 0.089 Uiso 1 1 calc R U . . .
H27C H 1.046696 0.355970 0.281104 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5575(2) 0.32015(11) 0.11030(15) 0.0557(6) Uani 1 1 d . . . . .
H28A H 0.589026 0.311898 0.059681 0.083 Uiso 1 1 calc R U . . .
H28B H 0.539227 0.367327 0.114094 0.083 Uiso 1 1 calc R U . . .
H28C H 0.476859 0.294853 0.106794 0.083 Uiso 1 1 calc R U . . .
C31 C 0.80320(17) 0.52041(9) 0.07323(12) 0.0347(4) Uani 1 1 d . . . . .
C32 C 0.84464(18) 0.45611(10) 0.06255(13) 0.0392(4) Uani 1 1 d . . . . .
H32 H 0.883458 0.450116 0.016508 0.047 Uiso 1 1 calc R U . . .
C33 C 0.83719(18) 0.39918(9) 0.10999(13) 0.0394(4) Uani 1 1 d . . . . .
C34 C 0.8092(2) 0.56962(11) 0.00433(13) 0.0477(5) Uani 1 1 d . . . . .
H34A H 0.720091 0.584626 -0.023386 0.072 Uiso 1 1 calc R U . . .
H34B H 0.848269 0.548507 -0.037459 0.072 Uiso 1 1 calc R U . . .
H34C H 0.862960 0.607536 0.029346 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8866(3) 0.33558(10) 0.07960(17) 0.0607(7) Uani 1 1 d . . . . .
H35A H 0.941688 0.311870 0.127997 0.091 Uiso 1 1 calc R U . . .
H35B H 0.938498 0.345946 0.039154 0.091 Uiso 1 1 calc R U . . .
H35C H 0.811578 0.307909 0.052054 0.091 Uiso 1 1 calc R U . . .
C41 C 0.68873(16) 0.56647(8) 0.39965(11) 0.0294(4) Uani 1 1 d . . . . .
C42 C 0.70592(18) 0.62441(9) 0.35870(12) 0.0363(4) Uani 1 1 d . . . . .
H42 H 0.706509 0.623283 0.300675 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7223(2) 0.68409(9) 0.40180(13) 0.0420(5) Uani 1 1 d . . . . .
H43 H 0.734878 0.723433 0.373206 0.050 Uiso 1 1 calc R U . . .
C44 C 0.72046(19) 0.68669(10) 0.48544(13) 0.0402(4) Uani 1 1 d . . . . .
H44 H 0.730780 0.727723 0.514498 0.048 Uiso 1 1 calc R U . . .
C45 C 0.70350(19) 0.62927(10) 0.52714(12) 0.0420(5) Uani 1 1 d . . . . .
H45 H 0.702845 0.630839 0.585133 0.050 Uiso 1 1 calc R U . . .
C46 C 0.68750(18) 0.56959(10) 0.48483(12) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.675569 0.530391 0.513907 0.046 Uiso 1 1 calc R U . . .
C51 C 0.48533(17) 0.48112(8) 0.30672(11) 0.0314(4) Uani 1 1 d . . . . .
C52 C 0.40002(19) 0.52946(10) 0.32222(14) 0.0448(5) Uani 1 1 d . . . . .
H52 H 0.434163 0.566828 0.355702 0.054 Uiso 1 1 calc R U . . .
C53 C 0.2655(2) 0.52323(12) 0.28898(16) 0.0569(6) Uani 1 1 d . . . . .
H53 H 0.208229 0.556683 0.299448 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2140(2) 0.46921(12) 0.24106(15) 0.0532(6) Uani 1 1 d . . . . .
H54 H 0.121762 0.465475 0.218182 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2974(2) 0.42036(11) 0.22640(13) 0.0481(5) Uani 1 1 d . . . . .
H55 H 0.262249 0.382556 0.194153 0.058 Uiso 1 1 calc R U . . .
C56 C 0.43186(19) 0.42637(10) 0.25858(12) 0.0394(4) Uani 1 1 d . . . . .
H56 H 0.488434 0.392753 0.247712 0.047 Uiso 1 1 calc R U . . .
C61 C 0.71789(18) 0.42888(9) 0.42449(12) 0.0355(4) Uani 1 1 d . . . . .
C62 C 0.8506(2) 0.42789(11) 0.46620(15) 0.0526(5) Uani 1 1 d . . . . .
H62 H 0.909869 0.456708 0.448592 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8970(3) 0.38518(13) 0.53323(16) 0.0672(7) Uani 1 1 d . . . . .
H63 H 0.987838 0.384922 0.561467 0.081 Uiso 1 1 calc R U . . .
C64 C 0.8120(3) 0.34307(11) 0.55913(16) 0.0686(8) Uani 1 1 d . . . . .
H64 H 0.843770 0.313966 0.605342 0.082 Uiso 1 1 calc R U . . .
C65 C 0.6819(3) 0.34346(11) 0.51797(15) 0.0651(7) Uani 1 1 d . . . . .
H65 H 0.623460 0.314231 0.535693 0.078 Uiso 1 1 calc R U . . .
C66 C 0.6335(2) 0.38592(10) 0.45051(13) 0.0460(5) Uani 1 1 d . . . . .
H66 H 0.542627 0.385462 0.422317 0.055 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
N1 Cu1 N2 96.72(6) . . ?
N1 Cu1 P1 134.53(4) . . ?
N2 Cu1 P1 128.49(5) . . ?
C51 P1 C41 103.39(8) . . ?
C51 P1 C61 104.98(8) . . ?
C41 P1 C61 100.75(8) . . ?
C51 P1 Cu1 107.61(6) . . ?
C41 P1 Cu1 120.24(6) . . ?
C61 P1 Cu1 118.07(6) . . ?
C31 N1 C11 118.80(15) . . ?
C31 N1 Cu1 123.25(12) . . ?
C11 N1 Cu1 117.92(11) . . ?
C33 N2 C21 119.70(15) . . ?
C33 N2 Cu1 122.85(13) . . ?
C21 N2 Cu1 117.44(11) . . ?
C12 C11 C16 120.69(17) . . ?
C12 C11 N1 119.25(16) . . ?
C16 C11 N1 119.80(15) . . ?
C13 C12 C11 118.99(19) . . ?
C13 C12 C17 121.52(19) . . ?
C11 C12 C17 119.33(19) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 121.0(2) . . ?
C15 C16 C11 118.22(18) . . ?
C15 C16 C18 121.44(18) . . ?
C11 C16 C18 120.31(17) . . ?
C22 C21 C26 120.85(18) . . ?
C22 C21 N2 119.52(17) . . ?
C26 C21 N2 119.51(18) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C27 121.0(2) . . ?
C21 C22 C27 120.01(19) . . ?
C24 C23 C22 120.7(2) . . ?
C25 C24 C23 120.2(2) . . ?
C24 C25 C26 121.6(2) . . ?
C25 C26 C21 117.7(2) . . ?
C25 C26 C28 121.36(19) . . ?
C21 C26 C28 120.89(19) . . ?
N1 C31 C32 123.70(17) . . ?
N1 C31 C34 119.71(17) . . ?
C32 C31 C34 116.57(16) . . ?
C31 C32 C33 129.38(17) . . ?
N2 C33 C32 123.49(17) . . ?
N2 C33 C35 120.05(18) . . ?
C32 C33 C35 116.46(17) . . ?
C42 C41 C46 118.56(16) . . ?
C42 C41 P1 118.75(14) . . ?
C46 C41 P1 122.67(14) . . ?
C41 C42 C43 120.50(18) . . ?
C44 C43 C42 120.50(18) . . ?
C43 C44 C45 119.63(18) . . ?
C46 C45 C44 120.29(18) . . ?
C45 C46 C41 120.51(18) . . ?
C52 C51 C56 118.39(18) . . ?
C52 C51 P1 122.98(14) . . ?
C56 C51 P1 118.44(14) . . ?
C53 C52 C51 120.3(2) . . ?
C54 C53 C52 120.8(2) . . ?
C53 C54 C55 119.5(2) . . ?
C54 C55 C56 120.2(2) . . ?
C55 C56 C51 120.82(19) . . ?
C66 C61 C62 118.84(19) . . ?
C66 C61 P1 123.63(15) . . ?
C62 C61 P1 117.51(15) . . ?
C63 C62 C61 120.4(2) . . ?
C64 C63 C62 120.3(2) . . ?
C65 C64 C63 119.5(2) . . ?
C64 C65 C66 121.1(2) . . ?
C61 C66 C65 119.8(2) . . ?
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 N1 1.9483(14) . ?
Cu1 N2 1.9575(15) . ?
Cu1 P1 2.1695(5) . ?
P1 C51 1.8255(18) . ?
P1 C41 1.8304(18) . ?
P1 C61 1.8344(19) . ?
N1 C31 1.325(2) . ?
N1 C11 1.424(2) . ?
N2 C33 1.329(2) . ?
N2 C21 1.428(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.403(2) . ?
C12 C13 1.381(3) . ?
C12 C17 1.506(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.392(3) . ?
C16 C18 1.507(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.504(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.365(4) . ?
C25 C26 1.397(3) . ?
C26 C28 1.498(3) . ?
C31 C32 1.399(3) . ?
C31 C34 1.517(3) . ?
C32 C33 1.403(3) . ?
C33 C35 1.519(3) . ?
C41 C42 1.385(2) . ?
C41 C46 1.397(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.373(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.382(3) . ?
C51 C52 1.394(3) . ?
C51 C56 1.394(2) . ?
C52 C53 1.387(3) . ?
C53 C54 1.375(3) . ?
C54 C55 1.383(3) . ?
C55 C56 1.384(3) . ?
C61 C66 1.385(3) . ?
C61 C62 1.390(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.377(4) . ?
C64 C65 1.363(4) . ?
C65 C66 1.390(3) . ?
