#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:42:57 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249702.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_7249702
loop_
_publ_author_name
'Xue, Zhen-Dong'
'Zhang, Yi'
'Zhu, Hao-Yu'
'Shao, Juan-Juan'
'Gao, Qiang'
'Wang, Fang-Ming'
_publ_section_title
;
 Achieving cuprous iodide hybrid materials with long luminescence
 lifetimes and high internal quantum yields via aggregation-induced
 emission
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_page_last               667
_journal_paper_doi               10.1039/D4CE00898G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C41 H38 Cu I N2 P2'
_chemical_formula_sum            'C41 H38 Cu I N2 P2'
_chemical_formula_weight         811.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8302(2)
_cell_length_b                   12.6013(2)
_cell_length_c                   22.4188(3)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.314
_cell_measurement_theta_min      2.569
_cell_volume                     3766.32(10)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.567
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     706
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+1.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7284
_reflns_number_total             8656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00898g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7249699--7249702.cif.'
_cod_database_code               7249702
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C26(H26), C6(H6), C30(H30), C11(H11), C36(H36), C18(H18), C24(H24),
 C28(H28), C2(H2), C29(H29), C27(H27), C35(H35), C20(H20), C32(H32), C17(H17),
 C8(H8), C34(H34), C5(H5), C10(H10), C4(H4), C37(H37), C38(H38), C3(H3),
 C23(H23), C9(H9), C22(H22), C33(H33), C14(H14), C16(H16), C15(H15), C21(H21)
4.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I1 I 0.68933(2) 0.48658(2) 0.90358(2) 0.04383(5) Uani 1 1 d . U . . .
Cu1 Cu 0.65759(2) 0.69073(2) 0.87342(2) 0.03534(7) Uani 1 1 d . U . . .
P2 P 0.72345(4) 0.78527(4) 0.96184(2) 0.03495(12) Uani 1 1 d . U . . .
P1 P 0.49269(4) 0.69701(4) 0.81899(2) 0.03501(12) Uani 1 1 d . U . . .
C19 C 0.45617(15) 0.82946(18) 0.78793(11) 0.0437(5) Uani 1 1 d . U . . .
C7 C 0.67232(15) 0.75471(17) 1.02651(10) 0.0392(4) Uani 1 1 d . U . . .
C0BA C 0.85837(14) 0.76456(18) 0.99414(10) 0.0403(4) Uani 1 1 d . U . . .
C12 C 0.57527(16) 0.71637(19) 1.01293(11) 0.0473(5) Uani 1 1 d . U . . .
H12 H 0.539125 0.708198 0.971813 0.057 Uiso 1 1 calc R . . . .
C25 C 0.39352(15) 0.66820(17) 0.85694(9) 0.0374(4) Uani 1 1 d . U . . .
C31 C 0.46070(16) 0.61099(19) 0.75093(10) 0.0438(5) Uani 1 1 d . U . . .
C39 C 0.82786(19) 0.7195(2) 0.80819(12) 0.0571(6) Uani 1 1 d . U . . .
C26 C 0.30876(16) 0.7311(2) 0.84993(12) 0.0497(5) Uani 1 1 d . U . . .
H26 H 0.298463 0.788747 0.823067 0.060 Uiso 1 1 calc R . . . .
C6 C 0.92980(18) 0.8407(2) 0.99172(14) 0.0603(6) Uani 1 1 d . U . . .
H6 H 0.909851 0.907627 0.975650 0.072 Uiso 1 1 calc R . . . .
C30 C 0.40453(17) 0.58090(19) 0.89568(10) 0.0454(5) Uani 1 1 d . U . . .
H30 H 0.459906 0.536762 0.900183 0.054 Uiso 1 1 calc R . . . .
N1 N 0.73803(15) 0.74058(19) 0.81284(10) 0.0564(5) Uani 1 1 d . U . . .
C11 C 0.5311(2) 0.6900(2) 1.05932(13) 0.0582(6) Uani 1 1 d . U . . .
H11 H 0.465840 0.664030 1.049421 0.070 Uiso 1 1 calc R . . . .
C36 C 0.36801(19) 0.5623(2) 0.72911(12) 0.0538(6) Uani 1 1 d . U . . .
H36 H 0.319640 0.570300 0.750719 0.065 Uiso 1 1 calc R . . . .
C18 C 0.73303(19) 0.9767(2) 0.90319(14) 0.0581(6) Uani 1 1 d . U . . .
H18 H 0.756172 0.935189 0.875582 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4162(2) 0.8512(2) 0.72564(13) 0.0664(7) Uani 1 1 d . U . . .
H24 H 0.408746 0.797214 0.696480 0.080 Uiso 1 1 calc R . . . .
C28 C 0.25280(18) 0.6229(2) 0.92191(11) 0.0524(5) Uani 1 1 d . U . . .
H28 H 0.206631 0.608800 0.944400 0.063 Uiso 1 1 calc R . . . .
C2 C 0.89033(18) 0.6653(2) 1.01705(12) 0.0567(6) Uani 1 1 d . U . . .
H2 H 0.843373 0.612859 1.017866 0.068 Uiso 1 1 calc R . . . .
C29 C 0.33430(18) 0.5584(2) 0.92775(11) 0.0517(5) Uani 1 1 d . U . . .
H29 H 0.342534 0.499254 0.953399 0.062 Uiso 1 1 calc R . . . .
N2 N 0.85203(18) 0.7784(2) 0.76452(11) 0.0659(6) Uani 1 1 d . U . . .
C27 C 0.23942(18) 0.7083(2) 0.88287(13) 0.0571(6) Uani 1 1 d . U . . .
H27 H 0.183346 0.751356 0.878361 0.069 Uiso 1 1 calc R . . . .
C35 C 0.3466(2) 0.5019(2) 0.67545(14) 0.0681(7) Uani 1 1 d . U . . .
H35 H 0.284031 0.469850 0.661401 0.082 Uiso 1 1 calc R . . . .
C20 C 0.46954(18) 0.9120(2) 0.82982(14) 0.0573(6) Uani 1 1 d . U . . .
H20 H 0.498141 0.898654 0.871602 0.069 Uiso 1 1 calc R . . . .
C32 C 0.5312(2) 0.5941(3) 0.71857(13) 0.0704(7) Uani 1 1 d . U . . .
H32 H 0.595021 0.623009 0.733217 0.084 Uiso 1 1 calc R . . . .
C17 C 0.7213(2) 1.0861(2) 0.89326(17) 0.0727(7) Uani 1 1 d . U . . .
H17 H 0.737501 1.117189 0.859564 0.087 Uiso 1 1 calc R . . . .
C8 C 0.72426(18) 0.7678(2) 1.08818(11) 0.0542(6) Uani 1 1 d . U . . .
H8 H 0.789155 0.794903 1.098375 0.065 Uiso 1 1 calc R . . . .
C34 C 0.4161(3) 0.4891(3) 0.64340(15) 0.0771(8) Uani 1 1 d . U . . .
H34 H 0.400774 0.449458 0.607122 0.093 Uiso 1 1 calc R . . . .
C5 C 1.0312(2) 0.8166(3) 1.01337(16) 0.0763(8) Uani 1 1 d . U . . .
H5 H 1.078871 0.867787 1.011721 0.092 Uiso 1 1 calc R . . . .
C10 C 0.5837(2) 0.7022(2) 1.12003(13) 0.0619(6) Uani 1 1 d . U . . .
H10 H 0.554082 0.684274 1.151356 0.074 Uiso 1 1 calc R . . . .
C4 C 1.0616(2) 0.7190(3) 1.03693(16) 0.0753(8) Uani 1 1 d . U . . .
H4 H 1.129653 0.703920 1.051683 0.090 Uiso 1 1 calc R . . . .
C37 C 0.7016(2) 0.8197(3) 0.76867(14) 0.0690(7) Uani 1 1 d . U . . .
H37 H 0.638720 0.851281 0.761314 0.083 Uiso 1 1 calc R . . . .
C41 C 0.8972(2) 0.6421(3) 0.84656(16) 0.0810(9) Uani 1 1 d . U . . .
H41A H 0.864802 0.607507 0.874149 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.956150 0.678215 0.870184 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.915955 0.590194 0.820337 0.122 Uiso 1 1 calc GR . . . .
C38 C 0.7690(2) 0.8426(3) 0.73928(14) 0.0742(8) Uani 1 1 d . U . . .
H38 H 0.762826 0.892088 0.707702 0.089 Uiso 1 1 calc R . . . .
C3 C 0.9919(2) 0.6429(2) 1.03888(15) 0.0700(7) Uani 1 1 d . U . . .
H3 H 1.012572 0.576101 1.054883 0.084 Uiso 1 1 calc R . . . .
C23 C 0.3874(2) 0.9546(3) 0.70701(18) 0.0871(9) Uani 1 1 d . U . . .
H23 H 0.360400 0.969427 0.665247 0.105 Uiso 1 1 calc R . . . .
C9 C 0.6797(2) 0.7408(3) 1.13465(13) 0.0654(7) Uani 1 1 d . U . . .
H9 H 0.715164 0.748827 1.175904 0.078 Uiso 1 1 calc R . . . .
C22 C 0.3983(2) 1.0332(3) 0.74903(19) 0.0846(9) Uani 1 1 d . U . . .
H22 H 0.376566 1.101296 0.736024 0.102 Uiso 1 1 calc R . . . .
C33 C 0.5085(3) 0.5344(3) 0.66425(16) 0.0844(9) Uani 1 1 d . U . . .
H33 H 0.556236 0.525555 0.642272 0.101 Uiso 1 1 calc R . . . .
C13 C 0.71060(15) 0.92973(18) 0.95367(11) 0.0446(5) Uani 1 1 d . U . . .
C14 C 0.6748(2) 0.9931(2) 0.99356(15) 0.0644(7) Uani 1 1 d . U . . .
H14 H 0.658787 0.963044 1.027601 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6863(2) 1.1465(2) 0.93267(18) 0.0786(8) Uani 1 1 d . U . . .
H16 H 0.678088 1.219099 0.925718 0.094 Uiso 1 1 calc R . . . .
C40 C 0.9424(2) 0.7799(3) 0.74357(17) 0.0858(10) Uani 1 1 d . U . . .
H40A H 0.999900 0.784700 0.778650 0.129 Uiso 1 1 calc GR . . . .
H40B H 0.940977 0.840123 0.717100 0.129 Uiso 1 1 calc GR . . . .
H40C H 0.946298 0.715966 0.721057 0.129 Uiso 1 1 calc GR . . . .
C15 C 0.6627(3) 1.1022(2) 0.98271(18) 0.0826(8) Uani 1 1 d . U . . .
H15 H 0.638630 1.144651 1.009524 0.099 Uiso 1 1 calc R . . . .
C21 C 0.4410(2) 1.0145(2) 0.81053(19) 0.0758(8) Uani 1 1 d . U . . .
H21 H 0.450648 1.069732 0.838993 0.091 Uiso 1 1 calc R . . . .
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'
I I -0.4742 1.8119 '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'
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
P2 Cu1 I1 106.402(16) . . ?
P1 Cu1 I1 104.039(16) . . ?
P1 Cu1 P2 123.82(2) . . ?
N1 Cu1 I1 112.23(7) . . ?
N1 Cu1 P2 104.56(7) . . ?
N1 Cu1 P1 105.88(6) . . ?
C7 P2 Cu1 115.61(7) . . ?
C7 P2 C0BA 103.08(10) . . ?
C7 P2 C13 104.03(11) . . ?
C0BA P2 Cu1 113.44(7) . . ?
C0BA P2 C13 104.03(10) . . ?
C13 P2 Cu1 115.18(8) . . ?
C19 P1 Cu1 111.77(7) . . ?
C19 P1 C25 101.11(10) . . ?
C19 P1 C31 104.04(11) . . ?
C25 P1 Cu1 120.63(7) . . ?
C31 P1 Cu1 114.27(7) . . ?
C31 P1 C25 103.02(10) . . ?
C24 C19 P1 124.1(2) . . ?
C20 C19 P1 117.11(18) . . ?
C20 C19 C24 118.8(2) . . ?
C12 C7 P2 117.38(17) . . ?
C12 C7 C8 118.4(2) . . ?
C8 C7 P2 124.19(17) . . ?
C6 C0BA P2 123.15(18) . . ?
C2 C0BA P2 117.91(17) . . ?
C2 C0BA C6 118.7(2) . . ?
C11 C12 C7 121.1(2) . . ?
C26 C25 P1 123.21(17) . . ?
C30 C25 P1 118.53(16) . . ?
C30 C25 C26 118.2(2) . . ?
C36 C31 P1 123.53(18) . . ?
C32 C31 P1 118.88(18) . . ?
C32 C31 C36 117.6(2) . . ?
N1 C39 N2 112.0(2) . . ?
N1 C39 C41 125.1(2) . . ?
N2 C39 C41 122.9(2) . . ?
C27 C26 C25 120.2(2) . . ?
C0BA C6 C5 119.9(3) . . ?
C29 C30 C25 120.9(2) . . ?
C39 N1 Cu1 133.02(19) . . ?
C39 N1 C37 105.1(2) . . ?
C37 N1 Cu1 121.64(18) . . ?
C10 C11 C12 119.8(2) . . ?
C31 C36 C35 120.8(3) . . ?
C13 C18 C17 120.7(3) . . ?
C19 C24 C23 119.5(3) . . ?
C29 C28 C27 119.8(2) . . ?
C0BA C2 C3 120.6(3) . . ?
C28 C29 C30 120.2(2) . . ?
C39 N2 C38 106.2(2) . . ?
C39 N2 C40 130.5(3) . . ?
C38 N2 C40 123.3(2) . . ?
C28 C27 C26 120.6(2) . . ?
C34 C35 C36 120.4(3) . . ?
C19 C20 C21 121.0(3) . . ?
C31 C32 C33 121.1(3) . . ?
C16 C17 C18 119.9(3) . . ?
C9 C8 C7 120.2(2) . . ?
C35 C34 C33 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C9 C10 C11 120.1(2) . . ?
C5 C4 C3 119.9(3) . . ?
C38 C37 N1 110.0(3) . . ?
C37 C38 N2 106.7(3) . . ?
C4 C3 C2 120.2(3) . . ?
C22 C23 C24 120.5(3) . . ?
C10 C9 C8 120.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C18 C13 P2 118.03(19) . . ?
C18 C13 C14 118.5(2) . . ?
C14 C13 P2 123.3(2) . . ?
C13 C14 C15 120.1(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C15 C14 120.0(3) . . ?
C22 C21 C20 119.1(3) . . ?
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
I1 Cu1 2.6664(3) . ?
Cu1 P2 2.2842(6) . ?
Cu1 P1 2.2837(5) . ?
Cu1 N1 2.0690(19) . ?
P2 C7 1.815(2) . ?
P2 C0BA 1.832(2) . ?
P2 C13 1.833(2) . ?
P1 C19 1.827(2) . ?
P1 C25 1.832(2) . ?
P1 C31 1.828(2) . ?
C19 C24 1.386(3) . ?
C19 C20 1.381(4) . ?
C7 C12 1.382(3) . ?
C7 C8 1.388(3) . ?
C0BA C6 1.388(3) . ?
C0BA C2 1.380(3) . ?
C12 C11 1.379(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.385(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.378(3) . ?
C39 N1 1.301(3) . ?
C39 N2 1.340(3) . ?
C39 C41 1.474(4) . ?
C26 C27 1.387(3) . ?
C6 C5 1.391(4) . ?
C30 C29 1.383(3) . ?
N1 C37 1.401(3) . ?
C11 C10 1.370(4) . ?
C36 C35 1.388(4) . ?
C18 C17 1.399(4) . ?
C18 C13 1.384(4) . ?
C24 C23 1.393(4) . ?
C28 C29 1.367(3) . ?
C28 C27 1.368(4) . ?
C2 C3 1.388(3) . ?
N2 C38 1.395(4) . ?
N2 C40 1.448(3) . ?
C35 C34 1.354(5) . ?
C20 C21 1.385(4) . ?
C32 C33 1.394(4) . ?
C17 C16 1.349(5) . ?
C8 C9 1.387(4) . ?
C34 C33 1.364(5) . ?
C5 C4 1.360(4) . ?
C10 C9 1.370(4) . ?
C4 C3 1.369(4) . ?
C37 C38 1.310(4) . ?
C23 C22 1.348(5) . ?
C22 C21 1.368(5) . ?
C13 C14 1.385(4) . ?
C14 C15 1.399(4) . ?
C16 C15 1.368(5) . ?
