Reversible tricolour luminescence switching based on a piezochromic iridium(iii) complex
Yang, Tianzhi; Wang, Yue; Liu, Xingman; Li, Guangfu; Che, Weilong; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.; Chemical Communications  (2019) –; doi:10.1039/C9CC08545A

data_7124532
_publ_section_title
;
 Reversible tricolour luminescence switching based on a piezochromic
 iridium(iii) complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08545A
_journal_year                    2019
_chemical_formula_moiety         'C41 H39 Ir N11, F6 P, C2 H6 O'
_chemical_formula_sum            'C43 H45 F6 Ir N11 O P'
_chemical_formula_weight         1069.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.563(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.025(5)
_cell_length_b                   31.019(5)
_cell_length_c                   15.875(5)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.58
_cell_volume                     4423(3)
_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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.725
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.393
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+30.6978P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7907
_reflns_number_total             8409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08545a2.cif
_cod_data_source_block           2222
_cod_database_code               7124532
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.454
_shelx_estimated_absorpt_t_min   0.304
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2-C1AA
 1.515 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C22(H22), C19(H19), C21(H21), C5(H5), C38(H38), C20(H20), C4(H4),
 C3(H3), C0AA(H0AA), C11(H11), C28(H28), C25(H25), C36(H36), C30(H30), C13(H13),
  C35(H35), C8(H8)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C41(H41A,H41B,H41C), C33(H33A,H33B,H33C),
 C1AA(H1AA,H1AB,H1AC)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              4383
_olex2_submission_special_instructions 'No special instructions were received'