#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:44:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346672.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_4346672
loop_
_publ_author_name
'Xu, Chaojie'
'Guenet, Aurélie'
'Kyritsakas, Nathalie'
'Planeix, Jean-Marc'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular Tectonics: Design of Enantiopure Luminescent Heterometallic
 Ir(III)-Cd(II) Coordination Network.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10429
_journal_page_last               10439
_journal_paper_doi               10.1021/acs.inorgchem.5b01910
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C46 H26 Cd F4 I3 Ir N6),2(C0.50H0.50Cl),4(CH3O0.50)'
_chemical_formula_sum            'C97 H65 Cd2 Cl2 F8 I6 Ir2 N12 O2'
_chemical_formula_weight         3024.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.8500(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0314(3)
_cell_length_b                   33.2661(7)
_cell_length_c                   11.2295(3)
_cell_measurement_reflns_used    26425
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.54
_cell_volume                     5562.5(2)
_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-97 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.403
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0483
_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)+(0.0903P)²+18.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6248
_reflns_number_total             8024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01910_si_002.cif
_cod_data_source_block           rac-[IrdFppy2(1)].CdI3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4346672
_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   0.773
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.5000 0.72002(2) 1.7500 0.03202(15) Uani 1 2 d S T P
I1 I 0.5000 0.80309(2) 1.7500 0.04095(16) Uani 1 2 d S T P
I2 I 0.35029(3) 0.67606(2) 1.80211(4) 0.04180(13) Uani 1 1 d . . .
N1 N 0.4327(3) 0.71487(17) 1.5379(4) 0.0352(11) Uani 1 1 d . . .
C1 C 0.4393(5) 0.6808(2) 1.4766(6) 0.0422(15) Uani 1 1 d . . .
H1 H 0.4802 0.6607 1.5103 0.051 Uiso 1 1 calc R U .
C2 C 0.3885(5) 0.6735(2) 1.3657(6) 0.0456(16) Uani 1 1 d . . .
H2 H 0.3955 0.6490 1.3245 0.055 Uiso 1 1 calc R U .
C3 C 0.3286(4) 0.7018(2) 1.3160(5) 0.0352(13) Uani 1 1 d . . .
C4 C 0.3222(4) 0.7378(2) 1.3783(6) 0.0385(14) Uani 1 1 d . . .
H4 H 0.2817 0.7583 1.3466 0.046 Uiso 1 1 calc R U .
C5 C 0.3765(4) 0.7430(2) 1.4877(5) 0.0383(14) Uani 1 1 d . . .
H5 H 0.3734 0.7678 1.5289 0.046 Uiso 1 1 calc R U .
C6 C 0.2726(4) 0.6965(2) 1.2029(5) 0.0379(14) Uani 1 1 d . . .
C7 C 0.2231(4) 0.6936(2) 1.1116(5) 0.0343(13) Uani 1 1 d . . .
C8 C 0.1597(4) 0.69640(19) 1.0050(5) 0.0292(11) Uani 1 1 d . . .
C9 C 0.1277(4) 0.66233(18) 0.9397(5) 0.0289(11) Uani 1 1 d . . .
H9 H 0.1512 0.6367 0.9649 0.035 Uiso 1 1 calc R U .
N2 N 0.0649(3) 0.66452(14) 0.8429(4) 0.0254(9) Uani 1 1 d . . .
C10 C 0.0340(3) 0.70090(17) 0.8039(4) 0.0242(10) Uani 1 1 d . . .
C11 C 0.0633(4) 0.73586(17) 0.8648(5) 0.0277(11) Uani 1 1 d . . .
H11 H 0.0404 0.7612 0.8366 0.033 Uiso 1 1 calc R U .
C12 C 0.1260(4) 0.73345(18) 0.9663(5) 0.0304(12) Uani 1 1 d . . .
H12 H 0.1457 0.7571 1.0093 0.037 Uiso 1 1 calc R U .
Ir1 Ir 0.0000 0.61444(2) 0.7500 0.02906(11) Uani 1 2 d S T P
C13 C -0.0666(5) 0.5712(2) 0.6490(7) 0.0440(16) Uani 1 1 d . . .
C14 C -0.1396(6) 0.5490(3) 0.6787(9) 0.064(2) Uani 1 1 d . . .
H14 H -0.1627 0.5533 0.7523 0.077 Uiso 1 1 calc R U .
C15 C -0.1776(7) 0.5201(3) 0.5947(11) 0.078(3) Uani 1 1 d . . .
F1 F -0.2464(6) 0.4996(3) 0.6265(8) 0.133(3) Uani 1 1 d . . .
C16 C -0.1470(8) 0.5133(3) 0.4846(11) 0.086(4) Uani 1 1 d . . .
H16 H -0.1732 0.4933 0.4302 0.103 Uiso 1 1 calc R U .
C17 C -0.0809(7) 0.5355(3) 0.4602(9) 0.067(3) Uani 1 1 d . . .
F2 F -0.0544(5) 0.5292(2) 0.3494(6) 0.101(2) Uani 1 1 d . . .
C18 C -0.0368(6) 0.5634(2) 0.5363(7) 0.0489(18) Uani 1 1 d . . .
C19 C 0.0434(6) 0.5871(2) 0.5170(7) 0.0527(19) Uani 1 1 d . . .
C20 C 0.0887(7) 0.5861(3) 0.4163(8) 0.070(3) Uani 1 1 d . . .
H20 H 0.0697 0.5685 0.3511 0.084 Uiso 1 1 calc R U .
C21 C 0.1625(8) 0.6114(4) 0.4139(11) 0.088(4) Uani 1 1 d . . .
H21 H 0.1917 0.6121 0.3440 0.106 Uiso 1 1 calc R U .
C22 C 0.1919(6) 0.6339(3) 0.5041(9) 0.069(3) Uani 1 1 d . . .
H22 H 0.2439 0.6500 0.5021 0.083 Uiso 1 1 calc R U .
C23 C 0.1475(6) 0.6346(3) 0.6037(8) 0.059(2) Uani 1 1 d . . .
H23 H 0.1684 0.6522 0.6679 0.070 Uiso 1 1 calc R U .
N3 N 0.0777(4) 0.61189(17) 0.6138(6) 0.0458(14) Uani 1 1 d . . .
C24 C 0.540(2) 0.4251(11) 0.277(2) 0.087(13) Uiso 0.25 1 d D . P
H24 H 0.5659 0.4001 0.2468 0.104 Uiso 0.25 1 calc R U P
Cl1 Cl 0.6100(13) 0.4626(5) 0.2379(16) 0.136(6) Uiso 0.25 1 d D . P
Cl2 Cl 0.5800(11) 0.4249(5) 0.4295(14) 0.111(4) Uiso 0.25 1 d D . P
O1 O 0.3592(17) 0.5663(4) 0.271(3) 0.24(2) Uani 0.5 1 d D . P
H1A H 0.3788 0.5832 0.2976 0.359 Uiso 0.5 1 calc R U P
C26 C 0.4199(18) 0.6065(5) 0.110(2) 0.108(11) Uani 0.5 1 d D . P
H26A H 0.4735 0.6084 0.1697 0.161 Uiso 0.5 1 calc R U P
H26B H 0.3898 0.6327 0.1013 0.161 Uiso 0.5 1 calc R U P
H26C H 0.4375 0.5985 0.0321 0.161 Uiso 0.5 1 calc R U P
C25 C 0.356(3) 0.5753(9) 0.149(2) 0.22(3) Uani 0.5 1 d D . P
H25A H 0.3662 0.5499 0.1070 0.262 Uiso 0.5 1 calc R U P
H25B H 0.3662 0.5499 0.1070 0.262 Uiso 0.5 1 calc R U P
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'
Cd Cd -0.8075 1.2024 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N1 172.0(3) 2_658 .
N1 Cd1 I1 93.98(13) 2_658 .
N1 Cd1 I1 93.98(13) . .
N1 Cd1 I2 86.02(12) 2_658 2_658
N1 Cd1 I2 89.83(13) . 2_658
I1 Cd1 I2 121.337(15) . 2_658
N1 Cd1 I2 89.83(13) 2_658 .
N1 Cd1 I2 86.02(12) . .
I1 Cd1 I2 121.337(15) . .
I2 Cd1 I2 117.33(3) 2_658 .
C5 N1 C1 117.7(5) . .
C5 N1 Cd1 120.8(4) . .
C1 N1 Cd1 120.5(4) . .
N1 C1 C2 122.6(6) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.8(7) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.2(5) . .
C2 C3 C6 123.4(6) . .
C4 C3 C6 118.5(6) . .
C5 C4 C3 118.4(6) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 123.3(6) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 C3 176.4(8) . .
C6 C7 C8 171.0(8) . .
C12 C8 C9 118.2(5) . .
C12 C8 C7 119.8(5) . .
C9 C8 C7 121.9(6) . .
N2 C9 C8 122.3(5) . .
N2 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 N2 C10 119.1(5) . .
C9 N2 Ir1 125.4(4) . .
C10 N2 Ir1 115.4(3) . .
N2 C10 C11 121.3(5) . .
N2 C10 C10 115.9(3) . 2_556
C11 C10 C10 122.8(3) . 2_556
C12 C11 C10 119.6(5) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C8 119.5(5) . .
C11 C12 H12 120.2 . .
C8 C12 H12 120.2 . .
C13 Ir1 C13 88.7(4) 2_556 .
C13 Ir1 N3 95.8(3) 2_556 .
C13 Ir1 N3 80.8(3) . .
C13 Ir1 N3 80.8(3) 2_556 2_556
C13 Ir1 N3 95.8(3) . 2_556
N3 Ir1 N3 175.3(3) . 2_556
C13 Ir1 N2 97.1(2) 2_556 .
C13 Ir1 N2 174.1(2) . .
N3 Ir1 N2 97.4(2) . .
N3 Ir1 N2 86.3(2) 2_556 .
C13 Ir1 N2 174.1(2) 2_556 2_556
C13 Ir1 N2 97.1(2) . 2_556
N3 Ir1 N2 86.3(2) . 2_556
N3 Ir1 N2 97.4(2) 2_556 2_556
N2 Ir1 N2 77.1(2) . 2_556
C14 C13 C18 118.0(7) . .
C14 C13 Ir1 126.0(6) . .
C18 C13 Ir1 116.0(5) . .
C13 C14 C15 117.3(9) . .
C13 C14 H14 121.4 . .
C15 C14 H14 121.4 . .
F1 C15 C16 121.1(9) . .
F1 C15 C14 115.5(11) . .
C16 C15 C14 123.4(9) . .
C17 C16 C15 116.6(9) . .
C17 C16 H16 121.7 . .
C15 C16 H16 121.7 . .
C16 C17 C18 125.1(10) . .
C16 C17 F2 115.5(9) . .
C18 C17 F2 119.5(10) . .
C17 C18 C13 119.5(8) . .
C17 C18 C19 127.2(8) . .
C13 C18 C19 113.3(6) . .
C20 C19 N3 118.3(8) . .
C20 C19 C18 127.0(8) . .
N3 C19 C18 114.7(7) . .
C19 C20 C21 118.5(9) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
C22 C21 C20 121.5(10) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C23 119.7(10) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
N3 C23 C22 123.0(8) . .
N3 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C23 N3 C19 118.9(7) . .
C23 N3 Ir1 125.9(5) . .
C19 N3 Ir1 114.6(5) . .
C24 C24 Cl1 116.7(18) 2_655 .
C24 C24 Cl2 131(4) 2_655 .
Cl1 C24 Cl2 96.2(12) . .
C24 C24 H24 103.3 2_655 .
Cl1 C24 H24 103.3 . .
Cl2 C24 H24 103.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.463(5) 2_658
Cd1 N1 2.463(5) .
Cd1 I1 2.7635(9) .
Cd1 I2 2.8114(6) 2_658
Cd1 I2 2.8115(6) .
N1 C5 1.332(8) .
N1 C1 1.337(9) .
C1 C2 1.391(9) .
C1 H1 0.9500 .
C2 C3 1.368(9) .
C2 H2 0.9500 .
C3 C4 1.397(9) .
C3 C6 1.435(8) .
C4 C5 1.390(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.185(8) .
C7 C8 1.427(7) .
C8 C12 1.380(9) .
C8 C9 1.399(8) .
C9 N2 1.341(6) .
C9 H9 0.9500 .
N2 C10 1.348(7) .
N2 Ir1 2.130(4) .
C10 C11 1.390(7) .
C10 C10 1.473(9) 2_556
C11 C12 1.378(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
Ir1 C13 2.012(7) 2_556
Ir1 C13 2.013(7) .
Ir1 N3 2.048(6) .
Ir1 N3 2.048(6) 2_556
Ir1 N2 2.130(4) 2_556
C13 C14 1.399(11) .
C13 C18 1.422(11) .
C14 C15 1.412(13) .
C14 H14 0.9500 .
C15 F1 1.328(12) .
C15 C16 1.396(16) .
C16 C17 1.296(15) .
C16 H16 0.9500 .
C17 C18 1.372(11) .
C17 F2 1.374(12) .
C18 C19 1.481(12) .
C19 C20 1.397(13) .
C19 N3 1.405(9) .
C20 C21 1.397(15) .
C20 H20 0.9500 .
C21 C22 1.288(15) .
C21 H21 0.9500 .
C22 C23 1.379(12) .
C22 H22 0.9500 .
C23 N3 1.309(11) .
C23 H23 0.9500 .
C24 C24 1.26(6) 2_655
C24 Cl1 1.731(19) .
C24 Cl2 1.738(19) .
C24 H24 1.0000 .
