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_7124533
_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, 0.5(C7 H8)'
_chemical_formula_sum            'C44.5 H43 F6 Ir N11 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             2019-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.211(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.025(7)
_cell_length_b                   12.326(4)
_cell_length_c                   20.303(6)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      58.418
_cell_measurement_theta_min      4.218
_cell_volume                     4916(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      297.14
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.765
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24393
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.686
_diffrn_reflns_theta_min         4.218
_exptl_absorpt_coefficient_mu    6.119
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0823P)^2^+41.7335P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4653
_reflns_number_total             6805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08545a2.cif
_cod_data_source_block           1111
_cod_original_formula_sum        'C44.50 H43 F6 Ir N11 P'
_cod_database_code               7124533
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.374
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C50
 1.48 with sigma of 0.02
 C42-C43
 1.48 with sigma of 0.02
 H1C-H42A
 2.1 with sigma of 0.02
 C55-C49 \\sim C49-C51
 with sigma of 0.02
 C44-C42 \\sim C42-C48
 with sigma of 0.02
3. Restrained planarity
 C50, C51, C55, C49, C52, C54, C53
 with sigma of 0.01
 C42, C46, C45, C47, C44, C48, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C44 \\sim C48 \\sim C43 \\sim C42: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C54) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C42) = Uanis(C46)
5. Rigid body (RIGU) restrains
 C54, C50, C51, C55, C49, C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C47, C44, C48, C43, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C50(0.25) C51(0.25) H51(0.25) C52(0.25) H52(0.25) C53(0.25)
 H53(0.25) C54(0.25) H54(0.25) C55(0.25) H55(0.25) C49(0.25) H49A(0.25)
 H49B(0.25) H49C(0.25) C46(0.25) H46(0.25) C45(0.25) H45(0.25) C44(0.25)
 H44(0.25) C43(0.25) C48(0.25) H48(0.25) C47(0.25) H47(0.25) C42(0.25)
 H42A(0.25) H42B(0.25) H42C(0.25)
7.a Me refined with riding coordinates:
 C49(H49A,H49B,H49C)
7.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C14(H14), C16(H16), C10(H10), C24(H24), C26(H26), C23(H23),
 C17(H17), C30(H30), C28(H28), C37(H37), C35(H35), C21(H21), C7(H7), C27(H27),
 C22(H22), C5(H5), C15(H15), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C46(H46), C45(H45), C44(H44), C48(H48), C47(H47)
7.c Fitted hexagon refined as free rotating group:
 C50(C51,C52,C53,C54,C55), C46(C45,C44,C43,C48,C47)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C3(H3A,H3B,H3C), C41(H41A,H41B,
 H41C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C)
;
_shelx_res_checksum              27069
_olex2_submission_special_instructions 'No special instructions were received'