#------------------------------------------------------------------------------
#$Date: 2018-09-10 22:08:21 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102872.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_7102872
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            'C41 H31 Ir N4 O'
_chemical_formula_weight         787.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4964(13)
_cell_length_b                   19.529(3)
_cell_length_c                   15.908(2)
_cell_measurement_temperature    297(2)
_cell_volume                     3227.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18633
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.2292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                4897
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712416c.txt
_cod_data_source_block           51229b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102872
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.461039(17) 0.300086(9) 0.553039(10) 0.03513(8) Uani 1 1 d . . .
O1 O 0.2842(3) 0.35471(17) 0.5143(2) 0.0471(8) Uani 1 1 d . . .
N1 N 0.3659(4) 0.25560(19) 0.6516(2) 0.0395(9) Uani 1 1 d . . .
N2 N 0.5275(4) 0.38620(18) 0.6195(2) 0.0379(9) Uani 1 1 d . . .
N3 N 0.4101(4) 0.2169(2) 0.4790(2) 0.0428(10) Uani 1 1 d . . .
C1 C 0.4155(5) 0.1928(2) 0.6913(3) 0.0428(12) Uani 1 1 d . . .
C2 C 0.5235(6) 0.1936(3) 0.7507(3) 0.0532(14) Uani 1 1 d . . .
H2A H 0.5630 0.2351 0.7671 0.064 Uiso 1 1 calc R . .
C3 C 0.5755(6) 0.1323(3) 0.7873(4) 0.0676(17) Uani 1 1 d . . .
H3A H 0.6492 0.1332 0.8274 0.081 Uiso 1 1 calc R . .
C4 C 0.5181(7) 0.0724(3) 0.7639(4) 0.0738(19) Uani 1 1 d . . .
H4A H 0.5533 0.0322 0.7885 0.089 Uiso 1 1 calc R . .
C5 C 0.4061(6) 0.0686(3) 0.7032(4) 0.0595(15) Uani 1 1 d . . .
C6 C 0.3529(5) 0.1310(3) 0.6661(3) 0.0479(12) Uani 1 1 d . . .
C7 C 0.2392(6) 0.1272(3) 0.6064(4) 0.0613(15) Uani 1 1 d . . .
H7A H 0.2029 0.1671 0.5814 0.074 Uiso 1 1 calc R . .
C8 C 0.1819(7) 0.0649(3) 0.5851(4) 0.0783(19) Uani 1 1 d . . .
H8A H 0.1075 0.0630 0.5456 0.094 Uiso 1 1 calc R . .
C9 C 0.2344(8) 0.0049(3) 0.6221(5) 0.083(2) Uani 1 1 d . . .
H9A H 0.1947 -0.0368 0.6073 0.100 Uiso 1 1 calc R . .
C10 C 0.3435(8) 0.0065(3) 0.6800(5) 0.081(2) Uani 1 1 d . . .
H10A H 0.3770 -0.0341 0.7044 0.097 Uiso 1 1 calc R . .
C11 C 0.2613(5) 0.2784(3) 0.6741(3) 0.0450(12) Uani 1 1 d . . .
H11A H 0.2348 0.2567 0.7207 0.054 Uiso 1 1 calc R . .
C12 C 0.1802(5) 0.3322(2) 0.6377(3) 0.0434(11) Uani 1 1 d . . .
C13 C 0.0724(5) 0.3479(3) 0.6784(4) 0.0576(14) Uani 1 1 d . . .
H13A H 0.0662 0.3273 0.7304 0.069 Uiso 1 1 calc R . .
C14 C -0.0223(5) 0.3916(3) 0.6452(5) 0.0660(17) Uani 1 1 d . . .
H14A H -0.0910 0.4016 0.6741 0.079 Uiso 1 1 calc R . .
C15 C -0.0133(5) 0.4208(3) 0.5669(4) 0.0632(17) Uani 1 1 d . . .
H15A H -0.0783 0.4499 0.5423 0.076 Uiso 1 1 calc R . .
C16 C 0.0887(5) 0.4079(3) 0.5253(4) 0.0546(13) Uani 1 1 d . . .
H16A H 0.0914 0.4289 0.4732 0.066 Uiso 1 1 calc R . .
C17 C 0.1911(5) 0.3636(2) 0.5581(3) 0.0428(11) Uani 1 1 d . . .
C18 C 0.5452(4) 0.3486(3) 0.4644(3) 0.0417(11) Uani 1 1 d . . .
C19 C 0.5516(6) 0.3284(3) 0.3806(3) 0.0564(14) Uani 1 1 d . . .
H19A H 0.5139 0.2872 0.3610 0.068 Uiso 1 1 calc R . .
C20 C 0.6122(6) 0.3679(4) 0.3262(4) 0.0695(18) Uani 1 1 d . . .
H20A H 0.6133 0.3536 0.2705 0.083 Uiso 1 1 calc R . .
C21 C 0.6710(6) 0.4285(3) 0.3540(4) 0.0674(17) Uani 1 1 d . . .
H21A H 0.7147 0.4540 0.3179 0.081 Uiso 1 1 calc R . .
C22 C 0.6649(5) 0.4510(3) 0.4351(4) 0.0562(14) Uani 1 1 d . . .
H22A H 0.7011 0.4928 0.4535 0.067 Uiso 1 1 calc R . .
C23 C 0.6040(4) 0.4107(2) 0.4894(3) 0.0420(11) Uani 1 1 d . . .
C24 C 0.5936(4) 0.4315(2) 0.5771(3) 0.0402(11) Uani 1 1 d . . .
C25 C 0.6425(5) 0.4912(3) 0.6168(3) 0.0512(13) Uani 1 1 d . . .
H25A H 0.6870 0.5221 0.5872 0.061 Uiso 1 1 calc R . .
C26 C 0.6261(5) 0.5051(3) 0.6984(4) 0.0569(14) Uani 1 1 d . . .
H26A H 0.6600 0.5448 0.7250 0.068 Uiso 1 1 calc R . .
C27 C 0.5582(5) 0.4591(3) 0.7412(3) 0.0551(14) Uani 1 1 d . . .
H27A H 0.5447 0.4679 0.7967 0.066 Uiso 1 1 calc R . .
C28 C 0.5108(5) 0.4001(3) 0.7004(3) 0.0452(11) Uani 1 1 d . . .
H28A H 0.4661 0.3689 0.7294 0.054 Uiso 1 1 calc R . .
C29 C 0.3003(6) 0.2115(3) 0.4247(3) 0.0587(15) Uani 1 1 d . . .
H29A H 0.2432 0.2482 0.4201 0.070 Uiso 1 1 calc R . .
C30 C 0.2681(7) 0.1548(3) 0.3758(4) 0.0770(19) Uani 1 1 d . . .
H30A H 0.1908 0.1525 0.3392 0.092 Uiso 1 1 calc R . .
C31 C 0.3548(7) 0.1010(4) 0.3828(4) 0.082(2) Uani 1 1 d . . .
H31A H 0.3364 0.0619 0.3500 0.098 Uiso 1 1 calc R . .
C32 C 0.4677(7) 0.1052(3) 0.4377(4) 0.0685(16) Uani 1 1 d . . .
H32A H 0.5253 0.0687 0.4427 0.082 Uiso 1 1 calc R . .
C33 C 0.4960(5) 0.1642(3) 0.4862(3) 0.0473(12) Uani 1 1 d . . .
C34 C 0.6127(5) 0.1772(3) 0.5455(3) 0.0451(12) Uani 1 1 d . . .
C35 C 0.7113(6) 0.1294(3) 0.5638(4) 0.0580(14) Uani 1 1 d . . .
H35A H 0.7045 0.0865 0.5383 0.070 Uiso 1 1 calc R . .
C36 C 0.8190(6) 0.1464(3) 0.6202(4) 0.0708(17) Uani 1 1 d . . .
H36A H 0.8853 0.1149 0.6334 0.085 Uiso 1 1 calc R . .
C37 C 0.8275(6) 0.2113(3) 0.6571(4) 0.0648(16) Uani 1 1 d . . .
H37A H 0.9005 0.2230 0.6947 0.078 Uiso 1 1 calc R . .
C38 C 0.7307(5) 0.2579(3) 0.6391(3) 0.0512(13) Uani 1 1 d . . .
H38A H 0.7388 0.3008 0.6647 0.061 Uiso 1 1 calc R . .
C39 C 0.6194(4) 0.2425(2) 0.5828(3) 0.0382(10) Uani 1 1 d . . .
C40 C -0.1151(9) 0.2704(4) 0.4493(5) 0.085(2) Uani 1 1 d D . .
H40C H -0.2036 0.2738 0.4580 0.23(6) Uiso 1 1 calc RD . .
H40B H -0.0960 0.3060 0.4114 0.18(5) Uiso 1 1 calc RD . .
H40A H -0.0605 0.2754 0.5028 0.19(5) Uiso 1 1 calc RD . .
C41 C -0.0934(8) 0.2057(4) 0.4137(5) 0.086(2) Uani 1 1 d . . .
N4 N -0.0753(11) 0.1555(4) 0.3841(6) 0.175(5) 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'
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'
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
C18 Ir1 C39 89.82(18) . . ?
C18 Ir1 N3 94.32(18) . . ?
C39 Ir1 N3 80.14(18) . . ?
C18 Ir1 N2 79.86(18) . . ?
C39 Ir1 N2 97.43(17) . . ?
N3 Ir1 N2 173.74(15) . . ?
C18 Ir1 O1 90.80(15) . . ?
C39 Ir1 O1 175.06(16) . . ?
N3 Ir1 O1 94.93(15) . . ?
N2 Ir1 O1 87.51(13) . . ?
C18 Ir1 N1 175.56(17) . . ?
C39 Ir1 N1 93.26(16) . . ?
N3 Ir1 N1 89.37(15) . . ?
N2 Ir1 N1 96.55(14) . . ?
O1 Ir1 N1 86.41(14) . . ?
C17 O1 Ir1 127.0(3) . . ?
C11 N1 C1 116.3(4) . . ?
C11 N1 Ir1 124.5(3) . . ?
C1 N1 Ir1 119.0(3) . . ?
C28 N2 C24 119.1(4) . . ?
C28 N2 Ir1 125.0(3) . . ?
C24 N2 Ir1 115.9(3) . . ?
C29 N3 C33 119.4(4) . . ?
C29 N3 Ir1 124.5(4) . . ?
C33 N3 Ir1 116.1(3) . . ?
C2 C1 C6 121.0(5) . . ?
C2 C1 N1 120.2(4) . . ?
C6 C1 N1 118.8(5) . . ?
C1 C2 C3 120.6(5) . . ?
C4 C3 C2 119.7(6) . . ?
C3 C4 C5 122.1(5) . . ?
C10 C5 C4 122.6(6) . . ?
C10 C5 C6 119.1(6) . . ?
C4 C5 C6 118.3(5) . . ?
C1 C6 C7 123.4(5) . . ?
C1 C6 C5 118.3(5) . . ?
C7 C6 C5 118.2(5) . . ?
C8 C7 C6 120.5(6) . . ?
C7 C8 C9 120.5(7) . . ?
C10 C9 C8 120.8(6) . . ?
C9 C10 C5 120.9(6) . . ?
N1 C11 C12 129.0(5) . . ?
C13 C12 C11 116.4(5) . . ?
C13 C12 C17 119.0(5) . . ?
C11 C12 C17 124.0(4) . . ?
C14 C13 C12 123.2(6) . . ?
C13 C14 C15 117.9(6) . . ?
C16 C15 C14 121.4(5) . . ?
C15 C16 C17 122.8(5) . . ?
O1 C17 C16 118.4(5) . . ?
O1 C17 C12 125.8(4) . . ?
C16 C17 C12 115.8(5) . . ?
C23 C18 C19 115.9(5) . . ?
C23 C18 Ir1 115.6(3) . . ?
C19 C18 Ir1 128.5(4) . . ?
C20 C19 C18 121.9(6) . . ?
C21 C20 C19 120.2(6) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 119.3(5) . . ?
C22 C23 C18 122.7(5) . . ?
C22 C23 C24 122.4(5) . . ?
C18 C23 C24 114.9(4) . . ?
N2 C24 C25 120.2(4) . . ?
N2 C24 C23 113.7(4) . . ?
C25 C24 C23 126.1(4) . . ?
C26 C25 C24 120.7(5) . . ?
C25 C26 C27 119.0(5) . . ?
C28 C27 C26 119.1(5) . . ?
N2 C28 C27 121.9(5) . . ?
N3 C29 C30 123.3(6) . . ?
C29 C30 C31 117.6(6) . . ?
C32 C31 C30 120.3(6) . . ?
C31 C32 C33 119.9(6) . . ?
N3 C33 C32 119.5(5) . . ?
N3 C33 C34 114.0(4) . . ?
C32 C33 C34 126.5(5) . . ?
C35 C34 C39 122.0(5) . . ?
C35 C34 C33 123.2(5) . . ?
C39 C34 C33 114.8(4) . . ?
C36 C35 C34 119.3(5) . . ?
C35 C36 C37 119.3(5) . . ?
C38 C37 C36 121.2(6) . . ?
C37 C38 C39 121.2(5) . . ?
C38 C39 C34 117.0(4) . . ?
C38 C39 Ir1 128.1(4) . . ?
C34 C39 Ir1 114.8(3) . . ?
N4 C41 C40 178.4(9) . . ?
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
Ir1 C18 2.007(5) . ?
Ir1 C39 2.007(5) . ?
Ir1 N3 2.032(4) . ?
Ir1 N2 2.054(4) . ?
Ir1 O1 2.153(3) . ?
Ir1 N1 2.158(4) . ?
O1 C17 1.290(6) . ?
N1 C11 1.283(6) . ?
N1 C1 1.443(6) . ?
N2 C28 1.351(6) . ?
N2 C24 1.361(6) . ?
N3 C29 1.341(6) . ?
N3 C33 1.363(6) . ?
C1 C2 1.368(8) . ?
C1 C6 1.404(7) . ?
C2 C3 1.408(7) . ?
C3 C4 1.342(9) . ?
C4 C5 1.413(9) . ?
C5 C10 1.402(9) . ?
C5 C6 1.432(7) . ?
C6 C7 1.416(8) . ?
C7 C8 1.379(8) . ?
C8 C9 1.389(9) . ?
C9 C10 1.362(9) . ?
C11 C12 1.422(7) . ?
C12 C13 1.415(7) . ?
C12 C17 1.427(7) . ?
C13 C14 1.358(7) . ?
C14 C15 1.386(8) . ?
C15 C16 1.361(7) . ?
C16 C17 1.418(6) . ?
C18 C23 1.392(7) . ?
C18 C19 1.401(6) . ?
C19 C20 1.381(7) . ?
C20 C21 1.377(9) . ?
C21 C22 1.373(8) . ?
C22 C23 1.391(6) . ?
C23 C24 1.473(7) . ?
C24 C25 1.389(7) . ?
C25 C26 1.362(7) . ?
C26 C27 1.384(8) . ?
C27 C28 1.382(7) . ?
C29 C30 1.368(7) . ?
C30 C31 1.384(9) . ?
C31 C32 1.370(9) . ?
C32 C33 1.395(7) . ?
C33 C34 1.457(7) . ?
C34 C35 1.393(7) . ?
C34 C39 1.403(7) . ?
C35 C36 1.379(8) . ?
C36 C37 1.394(8) . ?
C37 C38 1.365(7) . ?
C38 C39 1.399(6) . ?
C40 C41 1.418(9) . ?
C41 N4 1.115(9) . ?
