#------------------------------------------------------------------------------
#$Date: 2022-05-05 22:23:31 +0200 (jue 05 de may de 2022) $
#$Revision: 274960 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/97/7129743.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_7129743
loop_
_publ_author_name
'Zhong, Bingwen'
'Huang, Huilin'
'Jing, Xu'
'Duan, Chunying'
_publ_section_title
;
 Binuclear copper iodine cluster-based coordination sheets as
 photocatalysts for decarboxylative cyanation.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3961
_journal_page_last               3964
_journal_paper_doi               10.1039/d2cc00547f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         '0.5(C48 H38 Cu4 I4 N6), C4 H6 N2'
_chemical_formula_sum            'C28 H26 Cu2 I2 N5'
_chemical_formula_weight         813.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4390(16)
_cell_length_b                   28.091(4)
_cell_length_c                   9.4068(10)
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.606
_cell_volume                     3551.2(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.726
_diffrn_reflns_theta_min         2.606
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7849.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0458
_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)+(0.0849P)²+4.0775P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1962
_reflns_number_total             2275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00547f2.cif
_cod_data_source_block           5_sq
_cod_depositor_comments
'Adding full bibliography for 7129743--7129744.cif.'
_cod_database_code               7129743
_shelxl_version_number           2013-2
_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_max   0.514
_shelx_estimated_absorpt_t_min   0.461
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H11 of C11
 At 1.2 times of:
  H3 of C3, H13 of C13, H14 of C14, H4 of C4
2. Rigid bond restraints
 C1, N1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: H11(0.25) H8A(0.5) H8B(0.5) H8C(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C3(H3), C14(H14)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
I1 I 1.0000 0.76248(2) 0.50823(4) 0.03184(17) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.31475(3) 0.7500 0.0263(2) Uani 1 4 d S T P . .
Cu1 Cu 1.0000 0.72317(3) 0.7500 0.0305(2) Uani 1 4 d S T P . .
N3 N 0.6315(3) 0.34934(16) 0.7500 0.0290(9) Uani 1 2 d S T P . .
N2 N 1.0000 0.6525(2) 0.7500 0.0273(13) Uani 1 4 d S T P . .
C10 C 1.0000 0.4001(2) 0.7500 0.0230(13) Uani 1 4 d S T P . .
C9 C 0.9109(3) 0.42513(18) 0.7500 0.0224(9) Uani 1 2 d S T P . .
C6 C 1.0000 0.4995(2) 0.7500 0.0206(13) Uani 1 4 d S T P . .
C12 C 0.8131(4) 0.39808(19) 0.7500 0.0251(10) Uani 1 2 d S T P . .
C11 C 1.0000 0.3454(3) 0.7500 0.0334(17) Uani 1 4 d S T P . .
H11 H 1.025(13) 0.334(6) 0.679(17) 0.050 Uiso 0.25 1 d R . . A -1
C7 C 0.9091(3) 0.47475(18) 0.7500 0.0225(9) Uani 1 2 d S T P . .
C4 C 1.0000 0.57803(19) 0.6243(5) 0.0342(12) Uani 1 2 d S T P . .
H4 H 1.0000 0.5619 0.5355 0.041 Uiso 1 2 calc RS T P . .
C13 C 0.7661(3) 0.38564(15) 0.6247(4) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.7952 0.3937 0.5359 0.042 Uiso 1 1 calc R . . . .
C5 C 1.0000 0.5525(3) 0.7500 0.0228(13) Uani 1 4 d S T P . .
C3 C 1.0000 0.6271(2) 0.6289(6) 0.0382(13) Uani 1 2 d S T P . .
H3 H 1.0000 0.6439 0.5413 0.046 Uiso 1 2 calc RS T P . .
C14 C 0.6774(3) 0.36161(15) 0.6288(4) 0.0361(9) Uani 1 1 d . . . . .
H14 H 0.6469 0.3532 0.5413 0.043 Uiso 1 1 calc R . . . .
C1 C 0.7426(6) 0.6822(3) 0.7500 0.0571(18) Uani 1 2 d S TU P . .
C8 C 0.8110(4) 0.5018(2) 0.7500 0.0360(13) Uani 1 2 d S T P . .
H8A H 0.7898 0.5075 0.8482 0.054 Uiso 0.5 1 calc GR . . B -1
H8B H 0.7603 0.4830 0.7005 0.054 Uiso 0.5 1 calc GR . . B -1
H8C H 0.8197 0.5324 0.7012 0.054 Uiso 0.5 1 calc GR . . B -1
N1 N 0.7451(6) 0.6426(3) 0.7500 0.080(2) Uani 1 2 d S TU P . .
C2 C 0.7379(6) 0.7335(4) 0.7500 0.074(3) Uani 1 2 d S T P . .
H2A H 0.7412 0.7452 0.6520 0.111 Uiso 0.5 1 calc GR . . C -1
H2B H 0.7940 0.7463 0.8045 0.111 Uiso 0.5 1 calc GR . . C -1
H2C H 0.6752 0.7438 0.7935 0.111 Uiso 0.5 1 calc GR . . C -1
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu2 58.75(3) . 5 ?
I1 Cu2 I1 114.30(4) 5_445 14_447 ?
Cu1 Cu2 I1 57.152(18) 5_445 14_447 ?
Cu1 Cu2 I1 57.152(19) 5_445 5_445 ?
N3 Cu2 I1 105.15(7) 3_656 5_445 ?
N3 Cu2 I1 105.15(7) . 5_445 ?
N3 Cu2 I1 105.15(7) 3_656 14_447 ?
N3 Cu2 I1 105.15(7) . 14_447 ?
N3 Cu2 Cu1 118.80(13) . 5_445 ?
N3 Cu2 Cu1 118.81(13) 3_656 5_445 ?
N3 Cu2 N3 122.4(3) 3_656 . ?
I1 Cu1 I1 128.20(4) . 10_557 ?
I1 Cu1 Cu2 64.10(2) . 5 ?
I1 Cu1 Cu2 64.10(2) 10_557 5 ?
N2 Cu1 I1 115.90(2) . . ?
N2 Cu1 I1 115.90(2) . 10_557 ?
N2 Cu1 Cu2 180.0 . 5 ?
C14 N3 Cu2 121.8(2) . . ?
C14 N3 Cu2 121.8(2) 10_557 . ?
C14 N3 C14 116.4(4) . 10_557 ?
C3 N2 Cu1 122.1(3) . . ?
C3 N2 Cu1 122.1(3) 10_557 . ?
C3 N2 C3 115.8(7) . 10_557 ?
C9 C10 C9 119.1(6) . 3_756 ?
C9 C10 C11 120.4(3) 3_756 . ?
C9 C10 C11 120.4(3) . . ?
C10 C9 C12 119.6(5) . . ?
C10 C9 C7 121.4(5) . . ?
C7 C9 C12 119.0(4) . . ?
C7 C6 C7 120.7(6) . 3_756 ?
C7 C6 C5 119.7(3) 3_756 . ?
C7 C6 C5 119.7(3) . . ?
C13 C12 C9 121.5(2) . . ?
C13 C12 C9 121.5(2) 10_557 . ?
C13 C12 C13 117.0(5) 10_557 . ?
C10 C11 H11 113(10) . . ?
C9 C7 C6 118.7(5) . . ?
C9 C7 C8 120.9(4) . . ?
C6 C7 C8 120.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 C6 121.2(3) 10_557 . ?
C4 C5 C4 117.6(7) . 10_557 ?
N2 C3 C4 123.9(5) . . ?
N2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
N3 C14 C13 123.4(3) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N1 C1 C2 179.2(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 Cu2 2.7072(6) 5 ?
I1 Cu1 2.5282(6) . ?
Cu2 I1 2.7071(6) 5_445 ?
Cu2 I1 2.7071(6) 14_447 ?
Cu2 Cu1 2.5728(14) 5_445 ?
Cu2 N3 2.016(4) 3_656 ?
Cu2 N3 2.016(4) . ?
Cu1 I1 2.5282(6) 10_557 ?
Cu1 Cu2 2.5727(14) 5 ?
Cu1 N2 1.984(7) . ?
N3 C14 1.341(4) . ?
N3 C14 1.341(4) 10_557 ?
N2 C3 1.345(6) . ?
N2 C3 1.345(6) 10_557 ?
C10 C9 1.388(6) . ?
C10 C9 1.388(6) 3_756 ?
C10 C11 1.538(10) . ?
C9 C12 1.519(6) . ?
C9 C7 1.394(7) . ?
C6 C7 1.405(5) . ?
C6 C7 1.405(5) 3_756 ?
C6 C5 1.489(9) . ?
C12 C13 1.382(4) 10_557 ?
C12 C13 1.382(4) . ?
C11 H11 0.82(16) . ?
C7 C8 1.522(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C4 C3 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(5) . ?
C5 C4 1.383(6) 10_557 ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C1 N1 1.112(11) . ?
C1 C2 1.441(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.723 372.9 78.1 ?
2 0.500 0.500 -0.797 372.9 78.1 ?
