A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE activity by strategic modification of ligands.
Pei, Yu; Xie, Jiaxin; Cui, Dongxu; Liu, Shengnan; Li, Guangfu; Zhu, Dongxia; Su, Zhongmin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13066–13071; doi:10.1039/d0dt02526g

data_7705302
_publ_section_title
;
 A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE
 activity by strategic modification of ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13066
_journal_page_last               13071
_journal_paper_doi               10.1039/d0dt02526g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.12(C41 H29 Ir N5 O), 0.12(F6 P)'
_chemical_formula_sum            'C4.97 H3.52 F0.73 Ir0.12 N0.61 O0.12 P0.12'
_chemical_formula_weight         114.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            66
_cell_length_a                   21.9461(13)
_cell_length_b                   13.7526(7)
_cell_length_c                   27.5646(14)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.28
_cell_volume                     8318.1(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         2.352
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.312
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0239P)^2^+28.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7432
_reflns_number_total             8198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02526g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7705302--7705303.cif.'
_cod_database_code               7705302
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 F16-F13 \\sim F16-F14 \\sim F14A-F16A \\sim F14A-F0AB \\sim F16A-F13A \\sim
F13-F0AA \\sim F14-F0AA ~
 F0AB-F13A
 with sigma of 0.04
 P1-F16 \\sim P1-F14A \\sim P1-F16A \\sim P1-F13 \\sim P1-F5 \\sim P1-F2 \\sim
P1-F14 \\sim P1-F0AB \\sim P1-
 F0AA \\sim P1-F13A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F14, F16, F13, F0AA, F5, P1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16A, F14A, F13A, F0AB, F2, P1, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F16A)=Sof(F14A)=Sof(F0AB)=Sof(F13A)=1-FVAR(1)
 Sof(F14)=Sof(F16)=Sof(F13)=Sof(F0AA)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C16(H16), C22(H22), C23(H23), C30(H30), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C46(H46),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C61(H61), C65(H65), C2(H2),
 C1AA(H1AA), C4(H4), C5(H5), C6(H6)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              40729
_shelx_fab_checksum              17099
_olex2_submission_special_instructions 'No special instructions were received'