New cationic Ir(iii) complexes without “any soft substituents”: aggregation-induced emission and piezochromic luminescence
Wang, Yue; Yang, Tianzhi; Liu, Xingman; Li, Guangfu; Che, Weilong; Zhu, Dongxia; Su, Zhongmin; Journal of Materials Chemistry C 6 (2018) 12217–; doi:10.1039/C8TC04512G

data_7237519
_publ_section_title
;
 New cationic Ir(iii) complexes without &#x201C;any soft
 substituents&#x201D;: aggregation-induced emission and piezochromic
 luminescence
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12217
_journal_paper_doi               10.1039/C8TC04512G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C38 H24 F4 Ir N8, F6 P'
_chemical_formula_sum            'C38 H24 F10 Ir N8 P'
_chemical_formula_weight         1005.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-20 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0940(6)
_cell_length_b                   15.6330(6)
_cell_length_c                   33.8640(15)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.035
_cell_measurement_theta_min      2.602
_cell_volume                     7990.7(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.603
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_T_max  0.6069
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0265
_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/[\s^2^(Fo^2^)+(0.0322P)^2^+15.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5731
_reflns_number_total             7069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04512g2.cif
_cod_data_source_block           11
_cod_database_code               7237519
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.607
_shelx_estimated_absorpt_t_min   0.530
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C22(H22), C35(H35), C31(H31), C27(H27), C30(H30), C34(H34),
 C21(H21), C19(H19), C36(H36), C12(H12), C29(H29), C38(H38), C28(H28), C15(H15),
  C1(H1), C10(H10), C17(H17), C11(H11), C37(H37), C2(H2), C8(H8), C3(H3)
;
_shelx_res_checksum              63844
_shelx_hkl_checksum              29663
_shelx_fab_checksum              69501
_olex2_submission_special_instructions 'No special instructions were received'