#------------------------------------------------------------------------------
#$Date: 2018-09-10 22:08:21 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113133.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_7113133
loop_
_publ_author_name
'Zhao, Qiang'
'Li, Lei'
'Li, Fuyou'
'Yu, Mengxiao'
'Liu, Zhipan'
'Yi, Tao'
'Huang, Chunhui'
_publ_section_title
;
 Aggregation-induced phosphorescent emission (AIPE) of iridium(III)
 complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              685
_journal_page_last               687
_journal_paper_doi               10.1039/b712416c
_journal_year                    2008
_chemical_formula_sum            'C37.5 H27 Cl Ir N2 O2'
_chemical_formula_weight         765.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.106(5)
_cell_angle_beta                 94.577(6)
_cell_angle_gamma                104.907(5)
_cell_formula_units_Z            2
_cell_length_a                   10.877(5)
_cell_length_b                   11.769(5)
_cell_length_c                   12.418(6)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.36
_cell_volume                     1528.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6866
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_T_max  0.7152
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.130
_refine_diff_density_min         -2.332
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                4266
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102871
_cod_data_source_file            b712416c.txt
_cod_data_source_block           51017a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37.50 H27 Cl Ir N2 O2'
_cod_database_code               7113133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.24203(3) 1.00224(2) 0.73328(2) 0.03748(14) Uani 1 1 d .
N1 N 0.2064(7) 1.0105(6) 0.8916(5) 0.0443(17) Uani 1 1 d .
N2 N 0.2844(7) 1.0153(6) 0.5757(5) 0.0435(17) Uani 1 1 d .
O1 O 0.3401(6) 0.8661(5) 0.7534(5) 0.0506(15) Uani 1 1 d .
O2 O 0.0679(6) 0.8664(5) 0.6934(4) 0.0483(14) Uani 1 1 d .
C1 C 0.2873(9) 0.7551(7) 0.7477(7) 0.046(2) Uani 1 1 d .
C2 C 0.4841(9) 0.7299(8) 0.8452(8) 0.057(2) Uani 1 1 d .
H2A H 0.5058 0.8103 0.8637 0.069 Uiso 1 1 calc R
C3 C 0.5641(10) 0.6627(10) 0.8844(10) 0.080(3) Uani 1 1 d .
H3A H 0.6372 0.6973 0.9301 0.096 Uiso 1 1 calc R
C4 C 0.5337(11) 0.5459(10) 0.8548(10) 0.087(4) Uani 1 1 d .
H4A H 0.5873 0.5006 0.8800 0.105 Uiso 1 1 calc R
C5 C 0.4245(12) 0.4931(9) 0.7879(11) 0.092(4) Uani 1 1 d .
H5A H 0.4041 0.4127 0.7694 0.110 Uiso 1 1 calc R
C6 C 0.3456(10) 0.5605(8) 0.7488(9) 0.070(3) Uani 1 1 d .
H6A H 0.2737 0.5261 0.7016 0.084 Uiso 1 1 calc R
C7 C 0.3741(8) 0.6804(7) 0.7800(7) 0.045(2) Uani 1 1 d .
C8 C 0.1582(9) 0.7028(8) 0.7186(8) 0.059(2) Uani 1 1 d .
H8A H 0.1337 0.6211 0.7197 0.070 Uiso 1 1 calc R
C9 C 0.0587(8) 0.7558(7) 0.6875(6) 0.045(2) Uani 1 1 d .
C10 C -0.0687(8) 0.6757(7) 0.6484(6) 0.0401(19) Uani 1 1 d .
C11 C -0.1760(9) 0.7173(8) 0.6487(8) 0.059(3) Uani 1 1 d .
H11A H -0.1681 0.7943 0.6747 0.071 Uiso 1 1 calc R
C12 C -0.2950(10) 0.6468(10) 0.6113(10) 0.078(3) Uani 1 1 d .
H12A H -0.3672 0.6745 0.6162 0.094 Uiso 1 1 calc R
C13 C -0.3066(11) 0.5343(10) 0.5662(10) 0.076(3) Uani 1 1 d .
H13A H -0.3859 0.4876 0.5375 0.091 Uiso 1 1 calc R
C14 C -0.2000(9) 0.4933(8) 0.5645(8) 0.060(3) Uani 1 1 d .
H14A H -0.2070 0.4176 0.5357 0.072 Uiso 1 1 calc R
C15 C -0.0838(9) 0.5625(7) 0.6046(7) 0.052(2) Uani 1 1 d .
H15A H -0.0125 0.5330 0.6026 0.062 Uiso 1 1 calc R
C16 C 0.2400(10) 0.9451(8) 0.9686(7) 0.056(2) Uani 1 1 d .
H16A H 0.2783 0.8864 0.9485 0.067 Uiso 1 1 calc R
C17 C 0.2213(11) 0.9593(9) 1.0753(7) 0.065(3) Uani 1 1 d .
H17A H 0.2472 0.9122 1.1263 0.078 Uiso 1 1 calc R
C18 C 0.1632(11) 1.0447(9) 1.1053(7) 0.065(3) Uani 1 1 d .
H18A H 0.1482 1.0561 1.1771 0.079 Uiso 1 1 calc R
C19 C 0.1278(9) 1.1129(8) 1.0278(7) 0.057(2) Uani 1 1 d .
H19A H 0.0892 1.1715 1.0475 0.069 Uiso 1 1 calc R
C20 C 0.1486(8) 1.0959(7) 0.9204(6) 0.044(2) Uani 1 1 d .
C21 C 0.1149(8) 1.1613(7) 0.8299(6) 0.045(2) Uani 1 1 d .
C22 C 0.1524(8) 1.1292(7) 0.7299(7) 0.044(2) Uani 1 1 d .
C23 C 0.1234(9) 1.1918(7) 0.6401(7) 0.050(2) Uani 1 1 d .
H23A H 0.1476 1.1742 0.5726 0.060 Uiso 1 1 calc R
C24 C 0.0597(10) 1.2785(7) 0.6512(8) 0.055(2) Uani 1 1 d .
H24A H 0.0415 1.3184 0.5911 0.065 Uiso 1 1 calc R
C25 C 0.0228(10) 1.3068(8) 0.7507(8) 0.062(3) Uani 1 1 d .
H25A H -0.0203 1.3651 0.7573 0.074 Uiso 1 1 calc R
C26 C 0.0501(9) 1.2483(8) 0.8397(8) 0.060(3) Uani 1 1 d .
H26A H 0.0252 1.2670 0.9066 0.071 Uiso 1 1 calc R
C27 C 0.2088(10) 0.9538(8) 0.4912(7) 0.054(2) Uani 1 1 d .
H27A H 0.1321 0.9009 0.5032 0.065 Uiso 1 1 calc R
C28 C 0.2430(11) 0.9679(9) 0.3869(7) 0.061(3) Uani 1 1 d .
H28A H 0.1893 0.9256 0.3289 0.073 Uiso 1 1 calc R
C29 C 0.3552(11) 1.0437(9) 0.3697(8) 0.065(3) Uani 1 1 d .
H29A H 0.3796 1.0524 0.2998 0.077 Uiso 1 1 calc R
C30 C 0.4329(9) 1.1076(8) 0.4547(8) 0.058(2) Uani 1 1 d .
H30A H 0.5095 1.1603 0.4419 0.069 Uiso 1 1 calc R
C31 C 0.3988(8) 1.0948(7) 0.5605(7) 0.044(2) Uani 1 1 d .
C32 C 0.4666(8) 1.1528(7) 0.6586(7) 0.050(2) Uani 1 1 d .
C33 C 0.5866(9) 1.2346(8) 0.6625(9) 0.063(3) Uani 1 1 d .
H33A H 0.6245 1.2549 0.5989 0.076 Uiso 1 1 calc R
C34 C 0.6479(10) 1.2846(9) 0.7605(10) 0.070(3) Uani 1 1 d .
H34A H 0.7280 1.3377 0.7628 0.084 Uiso 1 1 calc R
C35 C 0.5934(10) 1.2576(8) 0.8545(9) 0.062(3) Uani 1 1 d .
H35A H 0.6358 1.2930 0.9201 0.075 Uiso 1 1 calc R
C36 C 0.4750(9) 1.1775(8) 0.8524(8) 0.058(2) Uani 1 1 d .
H36A H 0.4385 1.1610 0.9172 0.070 Uiso 1 1 calc R
C37 C 0.4077(8) 1.1201(7) 0.7550(6) 0.0376(18) Uani 1 1 d .
Cl1 Cl 0.9137(18) 0.5439(11) 0.9164(8) 0.137(6) Uani 0.50 1 d PD
Cl2 Cl 1.088(2) 0.492(3) 1.057(3) 0.34(2) Uani 0.50 1 d PD
C38 C 0.912(3) 0.457(3) 1.0420(19) 0.22(4) Uani 0.50 1 d PD
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'
O O 0.0106 0.0060 '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'
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
C37 Ir1 C22 90.4(3) . .
C37 Ir1 N1 94.5(3) . .
C22 Ir1 N1 80.6(3) . .
C37 Ir1 N2 80.7(3) . .
C22 Ir1 N2 94.5(3) . .
N1 Ir1 N2 173.2(2) . .
C37 Ir1 O2 173.6(3) . .
C22 Ir1 O2 92.9(3) . .
N1 Ir1 O2 91.4(2) . .
N2 Ir1 O2 93.6(3) . .
C37 Ir1 O1 89.0(3) . .
C22 Ir1 O1 174.6(3) . .
N1 Ir1 O1 94.0(2) . .
N2 Ir1 O1 90.7(2) . .
O2 Ir1 O1 88.3(2) . .
C16 N1 C20 118.4(7) . .
C16 N1 Ir1 126.1(6) . .
C20 N1 Ir1 115.5(5) . .
C27 N2 C31 120.7(7) . .
C27 N2 Ir1 124.2(6) . .
C31 N2 Ir1 115.0(5) . .
C1 O1 Ir1 125.7(5) . .
C9 O2 Ir1 125.3(6) . .
O1 C1 C8 125.3(8) . .
O1 C1 C7 115.0(8) . .
C8 C1 C7 119.7(7) . .
C7 C2 C3 121.6(9) . .
C4 C3 C2 118.9(10) . .
C3 C4 C5 121.1(10) . .
C4 C5 C6 119.6(10) . .
C5 C6 C7 120.0(10) . .
C2 C7 C6 118.6(9) . .
C2 C7 C1 119.0(8) . .
C6 C7 C1 122.3(8) . .
C1 C8 C9 129.4(8) . .
O2 C9 C8 125.4(8) . .
O2 C9 C10 117.3(8) . .
C8 C9 C10 117.3(8) . .
C11 C10 C15 117.6(8) . .
C11 C10 C9 119.4(7) . .
C15 C10 C9 122.9(8) . .
C10 C11 C12 121.1(9) . .
C11 C12 C13 119.8(10) . .
C14 C13 C12 119.1(10) . .
C15 C14 C13 120.4(9) . .
C14 C15 C10 121.9(9) . .
N1 C16 C17 123.8(9) . .
C16 C17 C18 118.4(9) . .
C19 C18 C17 118.9(8) . .
C18 C19 C20 121.0(9) . .
N1 C20 C19 119.5(7) . .
N1 C20 C21 113.8(7) . .
C19 C20 C21 126.6(8) . .
C26 C21 C22 121.7(8) . .
C26 C21 C20 123.7(8) . .
C22 C21 C20 114.7(8) . .
C21 C22 C23 116.6(8) . .
C21 C22 Ir1 115.3(6) . .
C23 C22 Ir1 128.2(6) . .
C24 C23 C22 121.1(8) . .
C23 C24 C25 120.7(8) . .
C26 C25 C24 119.7(9) . .
C25 C26 C21 120.2(8) . .
N2 C27 C28 121.1(9) . .
C29 C28 C27 119.5(10) . .
C28 C29 C30 120.3(9) . .
C29 C30 C31 120.7(9) . .
N2 C31 C30 117.7(9) . .
N2 C31 C32 113.4(7) . .
C30 C31 C32 128.9(9) . .
C33 C32 C37 120.9(9) . .
C33 C32 C31 123.1(9) . .
C37 C32 C31 116.0(8) . .
C34 C33 C32 119.8(10) . .
C35 C34 C33 121.1(10) . .
C34 C35 C36 120.0(10) . .
C35 C36 C37 122.2(9) . .
C36 C37 C32 116.0(8) . .
C36 C37 Ir1 129.1(6) . .
C32 C37 Ir1 114.8(6) . .
Cl2 Cl1 C38 73(4) 2_767 2_767
Cl2 Cl1 C38 18(3) 2_767 .
C38 Cl1 C38 73.1(13) 2_767 .
Cl1 Cl2 C38 155(4) 2_767 2_767
Cl1 Cl2 C38 91(5) 2_767 .
C38 Cl2 C38 88(2) 2_767 .
Cl1 Cl2 Cl2 123(5) 2_767 2_767
C38 Cl2 Cl2 52(2) 2_767 2_767
C38 Cl2 Cl2 36.4(10) . 2_767
Cl2 C38 Cl2 92(2) 2_767 .
Cl2 C38 Cl1 106(2) 2_767 2_767
Cl2 C38 Cl1 16.2(15) . 2_767
Cl2 C38 Cl1 6.8(14) 2_767 .
Cl2 C38 Cl1 91.5(18) . .
Cl1 C38 Cl1 106.9(13) 2_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C37 1.963(9) .
Ir1 C22 1.983(9) .
Ir1 N1 2.037(7) .
Ir1 N2 2.047(7) .
Ir1 O2 2.150(6) .
Ir1 O1 2.153(6) .
N1 C16 1.336(11) .
N1 C20 1.366(10) .
N2 C27 1.342(11) .
N2 C31 1.382(11) .
O1 C1 1.281(9) .
O2 C9 1.279(9) .
C1 C8 1.392(12) .
C1 C7 1.489(12) .
C2 C7 1.371(13) .
C2 C3 1.390(13) .
C3 C4 1.358(14) .
C4 C5 1.383(16) .
C5 C6 1.383(14) .
C6 C7 1.397(11) .
C8 C9 1.417(12) .
C9 C10 1.494(11) .
C10 C11 1.377(12) .
C10 C15 1.385(11) .
C11 C12 1.379(13) .
C12 C13 1.390(15) .
C13 C14 1.368(13) .
C14 C15 1.360(12) .
C16 C17 1.367(12) .
C17 C18 1.373(13) .
C18 C19 1.370(13) .
C19 C20 1.387(11) .
C20 C21 1.461(11) .
C21 C26 1.391(11) .
C21 C22 1.406(11) .
C22 C23 1.418(12) .
C23 C24 1.381(12) .
C24 C25 1.384(13) .
C25 C26 1.376(13) .
C27 C28 1.380(12) .
C28 C29 1.351(14) .
C29 C30 1.365(14) .
C30 C31 1.397(12) .
C31 C32 1.425(12) .
C32 C33 1.405(12) .
C32 C37 1.422(11) .
C33 C34 1.375(14) .
C34 C35 1.361(14) .
C35 C36 1.384(13) .
C36 C37 1.413(12) .
Cl1 Cl2 0.54(5) 2_767
Cl1 C38 1.93(4) 2_767
Cl1 C38 1.89(3) .
Cl2 Cl1 0.54(5) 2_767
Cl2 C38 1.39(5) 2_767
Cl2 C38 1.84(3) .
Cl2 Cl2 2.34(6) 2_767
C38 Cl2 1.39(5) 2_767
C38 Cl1 1.93(4) 2_767
