#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:29:24 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247395.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_7247395
loop_
_publ_author_name
'Mensah, Abraham'
'Chen, Wei-Min'
'Kweku, Ennin Vendish'
'Liu, Peng-Lai'
'Shao, Juan-Juan'
'Wang, Fang-Ming'
'Chen, Li-Zhuang'
_publ_section_title
;
 Realizing luminescent from cuprous iodide complexes with high quantum
 yields by introducing planar aromatic groups and modification with
 halogen atoms on the ligand
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5722
_journal_page_last               5729
_journal_paper_doi               10.1039/D3CE00815K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C26 H36 Br2 Cu2 I4 N4'
_chemical_formula_sum            'C26 H36 Br2 Cu2 I4 N4'
_chemical_formula_weight         1199.09
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3175(4)
_cell_length_b                   16.9139(5)
_cell_length_c                   12.8313(3)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.41
_cell_volume                     3380.80(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.1791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.053
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.674
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             7693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00815k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7247393--7247397.cif.'
_cod_database_code               7247395
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C5(H5a,H5b), C15(H15a,H15b), C21(H21a,H21b), C34(H34a,H34b),
 C40(H40a,H40b), C46(H46a,H46b), C60(H60a,H60b), C3(H3a,H3b), C11(H11a,H11b),
 C7(H7a,H7b), C9(H9a,H9b), C19(H19a,H19b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C14(H14), C8(H8), C12(H12), C1(H1), C10(H10), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.45802(3) 0.63709(3) 0.62193(4) 0.03383(15) Uani 1 1 d . . . . .
I2 I 0.57958(3) 0.58700(3) 0.94418(4) 0.03789(16) Uani 1 1 d . . . . .
I3 I 0.68200(3) 0.45252(3) 0.71148(4) 0.03800(16) Uani 1 1 d . . . . .
I4 I 0.17230(4) 0.57474(4) 0.52022(4) 0.04458(17) Uani 1 1 d . . . . .
Cu5 Cu 0.55014(7) 0.51943(6) 0.75440(8) 0.0442(3) Uani 1 1 d . . . . .
Cu6 Cu 0.31019(6) 0.61793(6) 0.46992(8) 0.0401(3) Uani 1 1 d . . . . .
Br7 Br -0.07420(6) 1.14926(7) 0.42954(8) 0.0669(3) Uani 1 1 d . . . . .
Br8 Br 0.04531(6) 0.14764(7) 0.88684(8) 0.0642(3) Uani 1 1 d . . . . .
N1 N 0.2472(4) 0.8893(3) 0.3739(4) 0.0246(15) Uani 1 1 d . . . . .
C2 C 0.3229(5) 0.8617(5) 0.3360(6) 0.038(2) Uani 1 1 d . . . . .
H2A H 0.371553 0.896534 0.364774 0.046 Uiso 1 1 calc R . . . .
H2B H 0.307278 0.862935 0.256948 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2719(5) 0.8780(4) 0.4957(5) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.227766 0.899615 0.524053 0.037 Uiso 1 1 calc R . . . .
H5B H 0.325320 0.905463 0.530316 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0927(5) 1.0851(5) 0.4865(6) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.098468 1.107810 0.554331 0.046 Uiso 1 1 calc R . . . .
N11 N 0.4543(4) 0.4263(3) 0.7095(4) 0.0268(15) Uani 1 1 d . . . . .
C13 C 0.1538(5) 1.0118(4) 0.3666(6) 0.0287(19) Uani 1 1 d . . . . .
C15 C 0.2826(5) 0.7899(4) 0.5206(5) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.336266 0.781212 0.577488 0.041 Uiso 1 1 calc R . . . .
H15B H 0.236360 0.772084 0.547936 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1971(5) 0.7509(5) 0.3438(6) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.154662 0.724383 0.370672 0.048 Uiso 1 1 calc R . . . .
H21B H 0.197494 0.725431 0.276244 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3469(5) 0.7765(5) 0.3774(6) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.351180 0.743645 0.317205 0.048 Uiso 1 1 calc R . . . .
H34B H 0.402597 0.776812 0.432336 0.048 Uiso 1 1 calc R . . . .
C35 C 0.1615(5) 1.0461(5) 0.4667(6) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.213507 1.043146 0.521682 0.049 Uiso 1 1 calc R . . . .
N38 N 0.2823(4) 0.7425(4) 0.4246(5) 0.0277(15) Uani 1 1 d . . . . .
C40 C 0.3015(5) 0.3963(5) 0.6838(7) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.277492 0.382267 0.741951 0.055 Uiso 1 1 calc R . . . .
H40B H 0.256501 0.420727 0.625553 0.055 Uiso 1 1 calc R . . . .
C46 C 0.1717(5) 0.8378(4) 0.3212(5) 0.031(2) Uani 1 1 d . . . . .
H46A H 0.152766 0.847163 0.243049 0.037 Uiso 1 1 calc R . . . .
H46B H 0.124626 0.850355 0.349959 0.037 Uiso 1 1 calc R . . . .
C60 C 0.2298(5) 0.9748(4) 0.3426(6) 0.030(2) Uani 1 1 d . . . . .
H60A H 0.280447 1.005200 0.380107 0.036 Uiso 1 1 calc R . . . .
H60B H 0.221979 0.979650 0.264908 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0753(5) 1.0169(5) 0.2858(6) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.069035 0.993982 0.218038 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0167(5) 1.0898(5) 0.4058(7) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.3325(4) 0.3239(4) 0.6420(5) 0.0294(16) Uani 1 1 d . . . . .
C4 C 0.2116(5) 0.2381(5) 0.6728(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.2625(5) 0.2645(5) 0.5970(6) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.287948 0.218082 0.574916 0.049 Uiso 1 1 calc R . . . .
H3B H 0.222585 0.286772 0.531853 0.049 Uiso 1 1 calc R . . . .
C8 C 0.1402(5) 0.2801(5) 0.6784(7) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.125196 0.326787 0.638932 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3683(5) 0.3485(6) 0.5515(6) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.322637 0.370393 0.491671 0.064 Uiso 1 1 calc R . . . .
H11B H 0.391125 0.302500 0.524436 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0075(5) 1.0548(5) 0.3041(7) 0.046(2) Uani 1 1 d . . . . .
H12 H -0.044731 1.057513 0.249323 0.056 Uiso 1 1 calc R . . . .
C7 C 0.4050(5) 0.2903(5) 0.7315(6) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.426878 0.243294 0.705533 0.052 Uiso 1 1 calc R . . . .
H7B H 0.384699 0.275333 0.792460 0.052 Uiso 1 1 calc R . . . .
C9 C 0.4387(5) 0.4095(5) 0.5913(6) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.491176 0.390159 0.579412 0.045 Uiso 1 1 calc R . . . .
H9B H 0.422377 0.457943 0.549857 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3751(5) 0.4549(5) 0.7267(6) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.359626 0.505197 0.689839 0.041 Uiso 1 1 calc R . . . .
H19B H 0.384276 0.463356 0.804134 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2331(6) 0.1689(5) 0.7319(6) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.280950 0.140224 0.728800 0.051 Uiso 1 1 calc R . . . .
C10 C 0.0916(6) 0.2534(5) 0.7418(7) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.043362 0.281460 0.744689 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1836(6) 0.1423(5) 0.7957(6) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.197658 0.095293 0.834609 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4761(5) 0.3509(5) 0.7686(6) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.487365 0.360350 0.846109 0.046 Uiso 1 1 calc R . . . .
H17B H 0.528109 0.329875 0.757243 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1144(5) 0.1849(5) 0.8012(6) 0.040(2) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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'
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
Cu6 I1 Cu5 125.43(4) . . ?
Cu5 I3 Cu6 129.29(4) . 3_666 ?
I2 Cu5 I1 100.08(4) . . ?
I2 Cu5 I3 116.76(4) . . ?
I3 Cu5 I1 120.78(4) . . ?
N11 Cu5 I1 98.21(15) . . ?
N11 Cu5 I2 118.98(15) . . ?
N11 Cu5 I3 101.62(16) . . ?
I1 Cu6 I3 115.65(4) . 3_666 ?
I4 Cu6 I1 121.07(4) . . ?
I4 Cu6 I3 111.09(4) . 3_666 ?
N38 Cu6 I1 98.63(16) . . ?
N38 Cu6 I3 105.00(15) . 3_666 ?
N38 Cu6 I4 101.96(16) . . ?
C5 N1 C2 107.4(5) . . ?
C5 N1 C60 111.7(5) . . ?
C46 N1 C2 108.2(6) . . ?
C46 N1 C5 109.1(5) . . ?
C46 N1 C60 112.0(6) . . ?
C60 N1 C2 108.3(5) . . ?
N1 C2 C34 108.8(6) . . ?
N1 C5 C15 108.6(5) . . ?
C18 C6 C35 119.4(8) . . ?
C9 N11 Cu5 107.4(4) . . ?
C19 N11 Cu5 108.6(4) . . ?
C19 N11 C9 109.1(6) . . ?
C19 N11 C17 107.4(6) . . ?
C17 N11 Cu5 116.5(4) . . ?
C17 N11 C9 107.6(6) . . ?
C35 C13 C60 121.0(7) . . ?
C35 C13 C14 118.3(7) . . ?
C14 C13 C60 120.6(7) . . ?
N38 C15 C5 112.8(6) . . ?
N38 C21 C46 111.8(6) . . ?
N38 C34 C2 111.3(6) . . ?
C13 C35 C6 121.1(7) . . ?
C15 N38 Cu6 110.7(4) . . ?
C15 N38 C21 107.7(6) . . ?
C15 N38 C34 107.8(6) . . ?
C21 N38 Cu6 110.9(5) . . ?
C21 N38 C34 108.2(6) . . ?
C34 N38 Cu6 111.4(4) . . ?
N2 C40 C19 110.5(6) . . ?
N1 C46 C21 109.5(6) . . ?
C13 C60 N1 116.5(6) . . ?
C12 C14 C13 121.3(7) . . ?
C6 C18 Br7 119.3(7) . . ?
C6 C18 C12 120.4(8) . . ?
C12 C18 Br7 120.2(6) . . ?
C40 N2 C3 112.9(6) . . ?
C40 N2 C11 107.6(6) . . ?
C40 N2 C7 108.3(6) . . ?
C3 N2 C11 108.3(6) . . ?
C7 N2 C3 112.3(6) . . ?
C7 N2 C11 107.3(6) . . ?
C8 C4 C3 120.6(8) . . ?
C1 C4 C3 120.1(8) . . ?
C1 C4 C8 119.2(8) . . ?
N2 C3 C4 116.7(6) . . ?
C10 C8 C4 120.3(8) . . ?
N2 C11 C9 110.9(6) . . ?
C14 C12 C18 119.6(8) . . ?
N2 C7 C17 110.0(6) . . ?
N11 C9 C11 110.8(6) . . ?
N11 C19 C40 111.5(6) . . ?
C4 C1 C16 120.1(8) . . ?
C8 C10 C20 119.9(9) . . ?
C20 C16 C1 119.8(8) . . ?
N11 C17 C7 112.3(6) . . ?
C10 C20 Br8 119.3(7) . . ?
C16 C20 Br8 120.0(7) . . ?
C16 C20 C10 120.6(8) . . ?
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 Cu5 2.7547(12) . ?
I1 Cu6 2.6320(11) . ?
I2 Cu5 2.6020(11) . ?
I3 Cu5 2.6304(12) . ?
I3 Cu6 2.6515(11) 3_666 ?
I4 Cu6 2.6224(11) . ?
Cu5 N11 2.174(6) . ?
Cu6 N38 2.196(6) . ?
Br7 C18 1.890(8) . ?
Br8 C20 1.901(8) . ?
N1 C2 1.529(8) . ?
N1 C5 1.506(8) . ?
N1 C46 1.496(8) . ?
N1 C60 1.506(9) . ?
C2 C34 1.545(10) . ?
C5 C15 1.524(10) . ?
C6 C35 1.389(10) . ?
C6 C18 1.360(10) . ?
N11 C9 1.488(8) . ?
N11 C19 1.458(8) . ?
N11 C17 1.472(9) . ?
C13 C35 1.381(9) . ?
C13 C60 1.500(9) . ?
C13 C14 1.391(10) . ?
C15 N38 1.468(8) . ?
C21 N38 1.473(8) . ?
C21 C46 1.531(10) . ?
C34 N38 1.480(8) . ?
C40 N2 1.485(9) . ?
C40 C19 1.528(10) . ?
C14 C12 1.357(10) . ?
C18 C12 1.400(10) . ?
N2 C3 1.500(9) . ?
N2 C11 1.506(8) . ?
N2 C7 1.494(8) . ?
C4 C3 1.522(10) . ?
C4 C8 1.385(10) . ?
C4 C1 1.380(11) . ?
C8 C10 1.371(10) . ?
C11 C9 1.516(10) . ?
C7 C17 1.514(10) . ?
C1 C16 1.386(10) . ?
C10 C20 1.376(11) . ?
C16 C20 1.359(10) . ?
