#------------------------------------------------------------------------------
#$Date: 2019-07-16 10:44:40 +0300 (Tue, 16 Jul 2019) $
#$Revision: 217060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233143.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_7233143
loop_
_publ_author_name
'Guo-Gang Shan'
'Hai-Bin Li'
'Hai-Zhu Sun'
'Dong-Xia Zhu'
'Hong-Tao Cao'
'Zhong-Min Su'
_publ_section_title
;
 Controllable synthesis of iridium(III)-based aggregation-induced emission
 and/or piezochromic luminescence phosphors by simply adjusting the
 substitution on ancillary ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1440
_journal_page_last               1449
_journal_paper_doi               10.1039/C2TC00558A
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C30 H26 F10 Ir N8 P'
_chemical_formula_sum            'C30 H26 F10 Ir N8 P'
_chemical_formula_weight         911.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.148(5)
_cell_angle_beta                 97.711(5)
_cell_angle_gamma                118.407(5)
_cell_formula_units_Z            2
_cell_length_a                   9.795(5)
_cell_length_b                   9.798(5)
_cell_length_c                   19.810(5)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.11
_cell_volume                     1631.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  0.449
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         8.010
_refine_diff_density_min         -5.281
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+95.6865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2662
_reflns_number_gt                4989
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-1440.cif
_cod_data_source_block           66
_cod_original_cell_volume        1631.2(12)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7233143
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.755(2) 0.412(2) 0.6685(11) 0.039(4) Uani 1 1 d . . .
C2 C 0.804(2) 0.330(3) 0.6254(10) 0.039(4) Uani 1 1 d . . .
H2 H 0.7446 0.2204 0.6135 0.046 Uiso 1 1 calc R . .
C3 C 0.939(3) 0.411(3) 0.6010(15) 0.059(7) Uani 1 1 d . . .
C4 C 1.031(3) 0.570(3) 0.6131(16) 0.065(7) Uani 1 1 d . . .
H4 H 1.1209 0.6207 0.5946 0.077 Uiso 1 1 calc R . .
C5 C 0.981(3) 0.654(3) 0.6550(15) 0.066(8) Uani 1 1 d . . .
C6 C 0.850(2) 0.578(2) 0.6821(10) 0.036(4) Uani 1 1 d . . .
C7 C 0.845(4) 0.809(3) 0.7488(15) 0.070(8) Uani 1 1 d . . .
H7 H 0.9362 0.8979 0.7439 0.084 Uiso 1 1 calc R . .
C8 C 0.734(4) 0.809(3) 0.7825(16) 0.077(9) Uani 1 1 d . . .
H8 H 0.7372 0.8978 0.8056 0.092 Uiso 1 1 calc R . .
C9 C 0.611(3) 0.653(3) 0.7775(12) 0.057(6) Uani 1 1 d . . .
H9 H 0.5205 0.6198 0.7959 0.068 Uiso 1 1 calc R . .
C10 C 0.442(2) 0.324(2) 0.6154(11) 0.038(4) Uani 1 1 d . . .
C11 C 0.415(3) 0.443(3) 0.5934(11) 0.043(5) Uani 1 1 d . . .
H0 H 0.4550 0.5389 0.6229 0.051 Uiso 1 1 calc R . .
C12 C 0.329(3) 0.419(3) 0.5289(11) 0.048(5) Uani 1 1 d . . .
C13 C 0.262(3) 0.277(3) 0.4827(12) 0.056(6) Uani 1 1 d . . .
H13 H 0.2016 0.2615 0.4393 0.067 Uiso 1 1 calc R . .
C14 C 0.290(3) 0.161(3) 0.5052(11) 0.050(6) Uani 1 1 d . . .
C15 C 0.375(2) 0.184(2) 0.5701(10) 0.038(5) Uani 1 1 d . . .
C16 C 0.377(3) -0.077(3) 0.5670(14) 0.055(6) Uani 1 1 d . . .
H16 H 0.3262 -0.1295 0.5219 0.065 Uiso 1 1 calc R . .
C17 C 0.438(3) -0.131(3) 0.6156(15) 0.061(7) Uani 1 1 d . . .
H17 H 0.4424 -0.2237 0.6101 0.073 Uiso 1 1 calc R . .
C18 C 0.494(3) -0.016(3) 0.6781(13) 0.051(6) Uani 1 1 d . . .
H18 H 0.5356 -0.0242 0.7217 0.061 Uiso 1 1 calc R . .
C19 C 0.807(3) 0.324(3) 0.8211(14) 0.059(7) Uani 1 1 d . . .
H19 H 0.8737 0.3618 0.7899 0.071 Uiso 1 1 calc R . .
C20 C 0.865(4) 0.296(4) 0.8805(16) 0.083(10) Uani 1 1 d . . .
H20 H 0.9692 0.3164 0.8897 0.100 Uiso 1 1 calc R . .
C21 C 0.772(4) 0.238(5) 0.9269(16) 0.092(11) Uani 1 1 d . . .
H21 H 0.8106 0.2171 0.9679 0.110 Uiso 1 1 calc R . .
C22 C 0.617(4) 0.210(4) 0.9116(15) 0.077(9) Uani 1 1 d . . .
H22 H 0.5442 0.1553 0.9384 0.092 Uiso 1 1 calc R . .
C24 C 0.411(3) 0.231(3) 0.8267(11) 0.047(5) Uani 1 1 d . . .
C25 C 0.220(3) 0.225(3) 0.7562(14) 0.054(6) Uani 1 1 d . . .
C26 C 0.127(3) 0.242(4) 0.6964(16) 0.081(9) Uani 1 1 d . . .
H26A H 0.0224 0.2116 0.7043 0.122 Uiso 1 1 calc R . .
H26B H 0.1197 0.1761 0.6557 0.122 Uiso 1 1 calc R . .
H26C H 0.1777 0.3501 0.6900 0.122 Uiso 1 1 calc R . .
C27 C 0.259(4) 0.146(4) 0.9262(17) 0.087(6) Uani 1 1 d . . .
H27A H 0.3308 0.1108 0.9452 0.105 Uiso 1 1 calc R . .
H27B H 0.1509 0.0629 0.9235 0.105 Uiso 1 1 calc R . .
N1 N 0.653(2) 0.562(2) 0.7403(9) 0.045(4) Uani 1 1 d . . .
N2 N 0.798(2) 0.654(2) 0.7228(10) 0.048(4) Uani 1 1 d . . .
N3 N 0.404(2) 0.066(2) 0.5951(9) 0.043(4) Uani 1 1 d . . .
N4 N 0.476(2) 0.105(2) 0.6607(9) 0.041(4) Uani 1 1 d . . .
N5 N 0.659(2) 0.300(2) 0.8041(9) 0.042(4) Uani 1 1 d . . .
N6 N 0.373(2) 0.257(2) 0.7651(9) 0.042(4) Uani 1 1 d . . .
N7 N 0.161(3) 0.181(3) 0.8137(13) 0.067(6) Uani 1 1 d . . .
N8 N 0.284(3) 0.184(3) 0.8567(11) 0.059(5) Uani 1 1 d . . .
C23 C 0.576(3) 0.262(3) 0.8596(12) 0.045(6) Uani 1 1 d . . .
F1 F 0.9804(18) 0.326(2) 0.5569(8) 0.076(5) Uani 1 1 d . . .
F2 F 1.0642(19) 0.8077(18) 0.6681(10) 0.081(5) Uani 1 1 d . . .
F3 F 0.3071(19) 0.5371(18) 0.5090(8) 0.068(4) Uani 1 1 d . . .
F4 F 0.223(2) 0.0209(19) 0.4622(8) 0.085(5) Uani 1 1 d . . .
F5 F 0.236(7) 0.625(6) 0.786(2) 0.29(3) Uani 1 1 d . . .
F6 F 0.339(5) 0.850(4) 0.9252(14) 0.185(14) Uani 1 1 d . . .
F7 F 0.224(7) 0.832(7) 0.8240(16) 0.29(3) Uani 1 1 d . . .
F8 F 0.362(5) 0.637(5) 0.881(2) 0.218(18) Uani 1 1 d . . .
F9 F 0.440(5) 0.839(4) 0.840(3) 0.24(2) Uani 1 1 d . . .
F10 F 0.147(5) 0.630(5) 0.881(4) 0.36(4) Uani 1 1 d . . .
P1 P 0.2858(11) 0.7303(11) 0.8551(5) 0.079(2) Uani 1 1 d . . .
Ir1 Ir 0.55764(9) 0.32744(9) 0.70789(4) 0.0313(3) Uani 1 1 d . . .
C30 C 0.140(7) 0.298(8) 1.052(3) 0.18(3) Uani 1 1 d . . .
H30A H 0.1210 0.2768 1.0973 0.270 Uiso 1 1 calc R . .
H30B H 0.0441 0.2318 1.0183 0.270 Uiso 1 1 calc R . .
H30C H 0.1729 0.4064 1.0504 0.270 Uiso 1 1 calc R . .
C28 C 0.290(4) 0.292(4) 0.9701(17) 0.087(6) Uani 1 1 d . . .
H28A H 0.4008 0.3707 0.9755 0.105 Uiso 1 1 calc R . .
H28B H 0.2271 0.3333 0.9471 0.105 Uiso 1 1 calc R . .
C29 C 0.253(4) 0.267(5) 1.0383(17) 0.087(6) Uani 1 1 d . . .
H29A H 0.2199 0.1583 1.0422 0.105 Uiso 1 1 calc R . .
H29B H 0.3483 0.3333 1.0731 0.105 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C2 C1 C6 116.2(19) . .
C2 C1 Ir1 128.6(15) . .
C6 C1 Ir1 115.0(15) . .
C3 C2 C1 119(2) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 125(3) . .
C4 C3 F1 117(2) . .
C2 C3 F1 118(2) . .
C3 C4 C5 116(2) . .
C3 C4 H4 122.0 . .
C5 C4 H4 122.0 . .
F2 C5 C6 120(3) . .
F2 C5 C4 119(2) . .
C6 C5 C4 121(2) . .
C5 C6 N2 123(2) . .
C5 C6 C1 122(2) . .
N2 C6 C1 114.7(18) . .
C8 C7 N2 108(3) . .
C8 C7 H7 126.2 . .
N2 C7 H7 126.2 . .
C7 C8 C9 110(3) . .
C7 C8 H8 125.2 . .
C9 C8 H8 125.2 . .
N1 C9 C8 106(2) . .
N1 C9 H9 127.1 . .
C8 C9 H9 127.1 . .
C15 C10 C11 117.0(19) . .
C15 C10 Ir1 114.6(14) . .
C11 C10 Ir1 128.2(15) . .
C12 C11 C10 120(2) . .
C12 C11 H0 119.9 . .
C10 C11 H0 119.9 . .
F3 C12 C11 119(2) . .
F3 C12 C13 118.4(19) . .
C11 C12 C13 123(2) . .
C12 C13 C14 116.1(19) . .
C12 C13 H13 122.0 . .
C14 C13 H13 122.0 . .
F4 C14 C15 121(2) . .
F4 C14 C13 117.5(19) . .
C15 C14 C13 121(2) . .
C14 C15 C10 122(2) . .
C14 C15 N3 123(2) . .
C10 C15 N3 114.9(18) . .
C17 C16 N3 108(2) . .
C17 C16 H16 126.1 . .
N3 C16 H16 126.1 . .
C16 C17 C18 106(2) . .
C16 C17 H17 126.8 . .
C18 C17 H17 126.8 . .
N4 C18 C17 106(2) . .
N4 C18 H18 126.8 . .
C17 C18 H18 126.8 . .
N5 C19 C20 124(2) . .
N5 C19 H19 118.0 . .
C20 C19 H19 118.0 . .
C19 C20 C21 120(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 118(3) . .
C20 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
C23 C22 C21 119(3) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N6 C24 N8 108(2) . .
N6 C24 C23 125.1(19) . .
N8 C24 C23 127.2(19) . .
N6 C25 N7 110(2) . .
N6 C25 C26 128(2) . .
N7 C25 C26 122(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N8 C27 C28 107(2) . .
N8 C27 H27A 110.4 . .
C28 C27 H27A 110.4 . .
N8 C27 H27B 110.4 . .
C28 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
C9 N1 N2 110.1(19) . .
C9 N1 Ir1 134.9(18) . .
N2 N1 Ir1 114.9(14) . .
C6 N2 N1 116.3(18) . .
C6 N2 C7 137(2) . .
N1 N2 C7 107(2) . .
N4 N3 C16 111.1(19) . .
N4 N3 C15 113.9(17) . .
C16 N3 C15 135(2) . .
N3 N4 C18 108.0(18) . .
N3 N4 Ir1 117.4(13) . .
C18 N4 Ir1 133.9(16) . .
C19 N5 C23 112.7(18) . .
C19 N5 Ir1 125.3(15) . .
C23 N5 Ir1 122.0(14) . .
C24 N6 C25 107.7(19) . .
C24 N6 Ir1 113.6(14) . .
C25 N6 Ir1 138.7(16) . .
C25 N7 N8 103.4(19) . .
C24 N8 N7 111(2) . .
C24 N8 C27 132(2) . .
N7 N8 C27 117(2) . .
C22 C23 N5 123(2) . .
C22 C23 C24 129(2) . .
N5 C23 C24 102.8(17) . .
F10 P1 F9 171(4) . .
F10 P1 F8 89(3) . .
F9 P1 F8 86(2) . .
F10 P1 F5 96(3) . .
F9 P1 F5 92(3) . .
F8 P1 F5 86(2) . .
F10 P1 F7 97(3) . .
F9 P1 F7 87(3) . .
F8 P1 F7 173(3) . .
F5 P1 F7 91(2) . .
F10 P1 F6 86(3) . .
F9 P1 F6 86(2) . .
F8 P1 F6 97(2) . .
F5 P1 F6 176(2) . .
F7 P1 F6 86(2) . .
C1 Ir1 N4 93.4(8) . .
C1 Ir1 C10 87.4(8) . .
N4 Ir1 C10 78.5(7) . .
C1 Ir1 N1 78.9(8) . .
N4 Ir1 N1 170.2(7) . .
C10 Ir1 N1 94.9(7) . .
C1 Ir1 N5 96.5(8) . .
N4 Ir1 N5 95.1(7) . .
C10 Ir1 N5 172.8(8) . .
N1 Ir1 N5 91.8(7) . .
C1 Ir1 N6 171.0(8) . .
N4 Ir1 N6 92.4(7) . .
C10 Ir1 N6 100.5(8) . .
N1 Ir1 N6 96.0(7) . .
N5 Ir1 N6 76.1(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C28 C27 113(3) . .
C29 C28 H28A 109.1 . .
C27 C28 H28A 109.1 . .
C29 C28 H28B 109.1 . .
C27 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
C30 C29 C28 114(4) . .
C30 C29 H29A 108.7 . .
C28 C29 H29A 108.7 . .
C30 C29 H29B 108.7 . .
C28 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.40(3) .
C1 C6 1.41(3) .
C1 Ir1 2.01(2) .
C2 C3 1.36(3) .
C2 H2 0.9300 .
C3 C4 1.36(4) .
C3 F1 1.38(3) .
C4 C5 1.40(4) .
C4 H4 0.9300 .
C5 F2 1.31(3) .
C5 C6 1.36(3) .
C6 N2 1.36(3) .
C7 C8 1.35(4) .
C7 N2 1.38(3) .
C7 H7 0.9300 .
C8 C9 1.40(4) .
C8 H8 0.9300 .
C9 N1 1.35(3) .
C9 H9 0.9300 .
C10 C15 1.38(3) .
C10 C11 1.40(3) .
C10 Ir1 2.01(2) .
C11 C12 1.36(3) .
C11 H0 0.9300 .
C12 F3 1.36(2) .
C12 C13 1.39(3) .
C13 C14 1.39(3) .
C13 H13 0.9300 .
C14 F4 1.35(3) .
C14 C15 1.37(3) .
C15 N3 1.42(2) .
C16 C17 1.34(4) .
C16 N3 1.35(3) .
C16 H16 0.9300 .
C17 C18 1.44(4) .
C17 H17 0.9300 .
C18 N4 1.35(3) .
C18 H18 0.9300 .
C19 N5 1.34(3) .
C19 C20 1.34(3) .
C19 H19 0.9300 .
C20 C21 1.35(4) .
C20 H20 0.9300 .
C21 C22 1.40(4) .
C21 H21 0.9300 .
C22 C23 1.28(3) .
C22 H22 0.9300 .
C24 N6 1.31(3) .
C24 N8 1.35(3) .
C24 C23 1.53(3) .
C25 N6 1.36(3) .
C25 N7 1.36(3) .
C25 C26 1.47(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N8 1.48(3) .
C27 C28 1.48(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N1 N2 1.38(3) .
N1 Ir1 2.023(17) .
N3 N4 1.32(2) .
N4 Ir1 2.009(17) .
N5 C23 1.43(2) .
N5 Ir1 2.130(16) .
N6 Ir1 2.133(17) .
N7 N8 1.36(3) .
F5 P1 1.51(3) .
F6 P1 1.58(3) .
F7 P1 1.53(3) .
F8 P1 1.50(3) .
F9 P1 1.47(3) .
F10 P1 1.45(3) .
C30 C29 1.33(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28 C29 1.46(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
