#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:38:14 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306334 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576647.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_1576647
loop_
_publ_author_name
'Kumar, Ashish'
'Kim, Dooyoung'
'Dunphy, Sean P.'
'Lewis, Erin N.'
'Figueroa, Joshua S.'
'Teets, Thomas S.'
_publ_section_title
;
 Steric augmentation of three-coordinate Cu(i) β-diketiminate
 isocyanide chromophores to achieve microsecond excited-state lifetime.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7659
_journal_page_last               7666
_journal_paper_doi               10.1039/d5sc09786j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C36 H42 Cu N3'
_chemical_formula_weight         580.26
_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
;
2025-06-20 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.103(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.745(10)
_cell_length_b                   23.32(2)
_cell_length_c                   13.062(12)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      3.08
_cell_volume                     3160(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1181
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.980
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0641
_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)+(0.0375P)²+0.7901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3480
_reflns_number_total             6957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09786j2.cif
_cod_data_source_block           ak20
_cod_depositor_comments
'Adding full bibliography for 1576646--1576653.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576647
_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   0.782
_shelx_estimated_absorpt_t_max   0.972
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 0.60693(4) 0.34927(2) 0.28344(4) 0.02912(15) Uani 1 1 d . . . . .
N2 N 0.7517(3) 0.35579(14) 0.4087(2) 0.0263(7) Uani 1 1 d . . . . .
N1 N 0.6493(3) 0.27721(14) 0.2257(2) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.4134(3) 0.44002(15) 0.1951(3) 0.0305(8) Uani 1 1 d . . . . .
C36 C 0.3369(4) 0.48802(17) 0.1552(3) 0.0245(9) Uani 1 1 d . . . . .
C35 C 0.7657(3) 0.40677(17) 0.4782(3) 0.0286(10) Uani 1 1 d . . . . .
H35 H 0.834975 0.398347 0.544098 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4838(4) 0.40284(19) 0.2309(3) 0.0297(10) Uani 1 1 d . . . . .
C33 C 0.2006(3) 0.48314(17) 0.1324(3) 0.0257(9) Uani 1 1 d . . . . .
C32 C 0.8512(4) 0.31913(18) 0.4239(3) 0.0289(10) Uani 1 1 d . . . . .
C31 C 0.8062(4) 0.45977(17) 0.4268(3) 0.0341(10) Uani 1 1 d . . . . .
H31A H 0.738021 0.469777 0.362316 0.041 Uiso 1 1 calc R U . . .
H31B H 0.886123 0.451341 0.405327 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1351(3) 0.42788(18) 0.1420(3) 0.0300(10) Uani 1 1 d . . . . .
C29 C 0.6412(4) 0.41967(17) 0.5112(3) 0.0325(10) Uani 1 1 d . . . . .
H29A H 0.570952 0.428929 0.447625 0.039 Uiso 1 1 calc R U . . .
H29B H 0.615268 0.385395 0.545373 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3975(4) 0.53994(17) 0.1456(3) 0.0268(9) Uani 1 1 d . . . . .
C27 C 0.7587(4) 0.25019(17) 0.2699(3) 0.0307(10) Uani 1 1 d . . . . .
C26 C 0.5409(4) 0.54656(18) 0.1703(3) 0.0320(10) Uani 1 1 d . . . . .
C25 C 0.5656(4) 0.25421(18) 0.1259(3) 0.0328(10) Uani 1 1 d . . . . .
H25 H 0.598360 0.215262 0.114192 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3196(4) 0.58766(18) 0.1108(3) 0.0354(10) Uani 1 1 d . . . . .
H24 H 0.358568 0.623303 0.102277 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8493(4) 0.26968(17) 0.3619(3) 0.0300(10) Uani 1 1 d . . . . .
H23 H 0.921658 0.245174 0.386106 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1602(4) 0.37846(19) 0.0895(3) 0.0377(11) Uani 1 1 d . . . . .
H22 H 0.223120 0.379494 0.050166 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1281(4) 0.53246(18) 0.0999(3) 0.0315(10) Uani 1 1 d . . . . .
H21 H 0.036815 0.530553 0.085328 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1856(4) 0.58397(18) 0.0883(3) 0.0340(10) Uani 1 1 d . . . . .
H20 H 0.134142 0.616954 0.065032 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6180(4) 0.51082(19) 0.1259(3) 0.0347(11) Uani 1 1 d . . . . .
H19 H 0.579990 0.479622 0.082036 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6001(4) 0.5914(2) 0.2366(4) 0.0434(12) Uani 1 1 d . . . . .
H18 H 0.549729 0.615586 0.268447 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9778(4) 0.33000(18) 0.5085(3) 0.0368(11) Uani 1 1 d . . . . .
H17A H 1.016566 0.365823 0.492465 0.055 Uiso 1 1 calc R U . . .
H17B H 1.037396 0.298143 0.508771 0.055 Uiso 1 1 calc R U . . .
H17C H 0.960435 0.332979 0.578341 0.055 Uiso 1 1 calc R U . . .
C16 C 0.0417(4) 0.42501(19) 0.1997(3) 0.0372(11) Uani 1 1 d . . . . .
H16 H 0.023436 0.458006 0.235887 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8296(4) 0.51056(19) 0.5033(4) 0.0447(12) Uani 1 1 d . . . . .
H15A H 0.852917 0.544768 0.467399 0.054 Uiso 1 1 calc R U . . .
H15B H 0.902394 0.501754 0.565267 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0243(4) 0.3742(2) 0.2039(4) 0.0479(13) Uani 1 1 d . . . . .
H14 H -0.087487 0.372609 0.242983 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7076(4) 0.52354(19) 0.5411(4) 0.0449(12) Uani 1 1 d . . . . .
H13A H 0.726800 0.554284 0.595269 0.054 Uiso 1 1 calc R U . . .
H13B H 0.638024 0.537298 0.480527 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7504(4) 0.5209(2) 0.1460(3) 0.0437(12) Uani 1 1 d . . . . .
H12 H 0.801706 0.496666 0.114988 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7968(4) 0.19537(18) 0.2215(3) 0.0433(12) Uani 1 1 d . . . . .
H11A H 0.733630 0.165200 0.222617 0.065 Uiso 1 1 calc R U . . .
H11B H 0.882281 0.182949 0.262740 0.065 Uiso 1 1 calc R U . . .
H11C H 0.798784 0.202804 0.148112 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6623(4) 0.47001(19) 0.5882(3) 0.0404(11) Uani 1 1 d . . . . .
H10A H 0.727432 0.459296 0.654155 0.049 Uiso 1 1 calc R U . . .
H10B H 0.580676 0.478608 0.606877 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8070(4) 0.5656(2) 0.2103(4) 0.0501(13) Uani 1 1 d . . . . .
H9 H 0.896934 0.572375 0.223209 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4254(4) 0.2478(2) 0.1304(3) 0.0419(12) Uani 1 1 d . . . . .
H8A H 0.390681 0.285736 0.142991 0.050 Uiso 1 1 calc R U . . .
H8B H 0.421075 0.222196 0.189804 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7327(4) 0.6007(2) 0.2562(4) 0.0513(13) Uani 1 1 d . . . . .
H7 H 0.772032 0.631323 0.301213 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5731(4) 0.2917(2) 0.0326(3) 0.0482(13) Uani 1 1 d . . . . .
H6A H 0.663689 0.294090 0.028673 0.058 Uiso 1 1 calc R U . . .
H6B H 0.543909 0.331003 0.043594 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0014(4) 0.3260(2) 0.1519(4) 0.0561(14) Uani 1 1 d . . . . .
H5 H -0.043770 0.291280 0.155090 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3441(4) 0.2228(2) 0.0258(4) 0.0527(14) Uani 1 1 d . . . . .
H4A H 0.375479 0.183737 0.016229 0.063 Uiso 1 1 calc R U . . .
H4B H 0.253355 0.219569 0.029107 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0936(4) 0.3283(2) 0.0947(4) 0.0509(13) Uani 1 1 d . . . . .
H3 H 0.111179 0.295004 0.058812 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3502(5) 0.2596(2) -0.0683(4) 0.0558(14) Uani 1 1 d . . . . .
H2A H 0.310518 0.297369 -0.062871 0.067 Uiso 1 1 calc R U . . .
H2B H 0.301029 0.240934 -0.134607 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4894(5) 0.2678(2) -0.0716(4) 0.0606(15) Uani 1 1 d . . . . .
H1A H 0.492167 0.294406 -0.130069 0.073 Uiso 1 1 calc R U . . .
H1B H 0.525027 0.230500 -0.086625 0.073 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'
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
C34 Cu1 N1 131.93(16) . . ?
C34 Cu1 N2 127.32(16) . . ?
N1 Cu1 N2 100.19(14) . . ?
C32 N2 C35 118.1(3) . . ?
C32 N2 Cu1 120.3(3) . . ?
C35 N2 Cu1 120.6(2) . . ?
C27 N1 C25 118.6(3) . . ?
C27 N1 Cu1 120.8(3) . . ?
C25 N1 Cu1 120.4(3) . . ?
C34 N3 C36 175.3(4) . . ?
C28 C36 N3 118.9(3) . . ?
C28 C36 C33 122.0(3) . . ?
N3 C36 C33 119.0(3) . . ?
N2 C35 C31 112.1(3) . . ?
N2 C35 C29 111.9(3) . . ?
C31 C35 C29 109.5(3) . . ?
N3 C34 Cu1 174.0(4) . . ?
C21 C33 C36 117.5(4) . . ?
C21 C33 C30 120.1(3) . . ?
C36 C33 C30 122.4(3) . . ?
N2 C32 C23 123.1(4) . . ?
N2 C32 C17 121.6(4) . . ?
C23 C32 C17 115.3(3) . . ?
C35 C31 C15 111.0(3) . . ?
C22 C30 C16 118.6(4) . . ?
C22 C30 C33 121.0(3) . . ?
C16 C30 C33 120.4(4) . . ?
C10 C29 C35 110.2(3) . . ?
C24 C28 C36 117.9(4) . . ?
C24 C28 C26 118.9(4) . . ?
C36 C28 C26 123.2(3) . . ?
N1 C27 C23 123.7(4) . . ?
N1 C27 C11 121.3(4) . . ?
C23 C27 C11 115.0(4) . . ?
C18 C26 C19 118.5(4) . . ?
C18 C26 C28 119.1(4) . . ?
C19 C26 C28 122.3(4) . . ?
N1 C25 C6 110.6(3) . . ?
N1 C25 C8 112.3(3) . . ?
C6 C25 C8 110.2(4) . . ?
C28 C24 C20 121.2(4) . . ?
C32 C23 C27 131.1(4) . . ?
C3 C22 C30 120.2(4) . . ?
C20 C21 C33 121.5(4) . . ?
C21 C20 C24 119.9(4) . . ?
C12 C19 C26 120.3(4) . . ?
C7 C18 C26 120.5(4) . . ?
C14 C16 C30 120.4(4) . . ?
C31 C15 C13 110.6(3) . . ?
C5 C14 C16 120.4(4) . . ?
C10 C13 C15 110.8(4) . . ?
C9 C12 C19 120.5(4) . . ?
C29 C10 C13 111.9(3) . . ?
C12 C9 C7 120.0(4) . . ?
C25 C8 C4 109.9(3) . . ?
C9 C7 C18 120.2(5) . . ?
C25 C6 C1 111.2(4) . . ?
C14 C5 C3 119.8(4) . . ?
C2 C4 C8 111.9(4) . . ?
C22 C3 C5 120.7(4) . . ?
C4 C2 C1 110.3(4) . . ?
C2 C1 C6 112.0(4) . . ?
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 C34 1.819(5) . ?
Cu1 N1 1.943(3) . ?
Cu1 N2 1.948(3) . ?
N2 C32 1.342(5) . ?
N2 C35 1.479(5) . ?
N1 C27 1.326(5) . ?
N1 C25 1.479(5) . ?
N3 C34 1.165(5) . ?
N3 C36 1.406(5) . ?
C36 C28 1.395(5) . ?
C36 C33 1.422(5) . ?
C35 C31 1.523(5) . ?
C35 C29 1.538(5) . ?
C33 C21 1.392(5) . ?
C33 C30 1.489(5) . ?
C32 C23 1.407(5) . ?
C32 C17 1.534(5) . ?
C31 C15 1.527(5) . ?
C30 C22 1.403(5) . ?
C30 C16 1.405(5) . ?
C29 C10 1.523(5) . ?
C28 C24 1.395(5) . ?
C28 C26 1.498(5) . ?
C27 C23 1.410(5) . ?
C27 C11 1.529(5) . ?
C26 C18 1.399(6) . ?
C26 C19 1.403(5) . ?
C25 C6 1.519(5) . ?
C25 C8 1.530(5) . ?
C24 C20 1.395(5) . ?
C22 C3 1.383(6) . ?
C21 C20 1.377(5) . ?
C19 C12 1.398(5) . ?
C18 C7 1.399(6) . ?
C16 C14 1.390(6) . ?
C15 C13 1.547(5) . ?
C14 C5 1.378(6) . ?
C13 C10 1.526(6) . ?
C12 C9 1.379(6) . ?
C9 C7 1.384(6) . ?
C8 C4 1.532(6) . ?
C6 C1 1.529(6) . ?
C5 C3 1.388(6) . ?
C4 C2 1.515(6) . ?
C2 C1 1.519(6) . ?
