Strategic modification of ligands for remarkable piezochromic luminescence (PCL) based on a neutral Ir(iii) phosphor
Li, Dan; Li, Guangfu; Xie, Jiaxin; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.; Journal of Materials Chemistry C 7 (2019) 10876–; doi:10.1039/C9TC03646F

data_7237949
_publ_section_title
;
 Strategic modification of ligands for remarkable piezochromic
 luminescence (PCL) based on a neutral Ir(iii) phosphor
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10876
_journal_paper_doi               10.1039/C9TC03646F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C36 H22 F4 Ir N3 O3, C4 H8 O2'
_chemical_formula_sum            'C40 H30 F4 Ir N3 O5'
_chemical_formula_weight         900.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-12 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.682(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.686(3)
_cell_length_b                   10.9614(16)
_cell_length_c                   19.865(3)
_cell_measurement_reflns_used    9169
_cell_measurement_temperature    298
_cell_measurement_theta_max      58.863
_cell_measurement_theta_min      2.953
_cell_volume                     3689.0(10)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.998
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38190
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.992
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.000016(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+5.0356P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4551
_reflns_number_total             5298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03646f2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3688.9(10)
_cod_database_code               7237949
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.517
_shelx_estimated_absorpt_t_min   0.312
_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.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C10(H10), C12(H12), C14(H14), C15(H15), C23(H23), C27(H27),
 C32(H32), C36(H36), C37(H37), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C52(H52), C54(H54), C55(H55), C66(H66), C0AA(H0AB)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA)
;
_shelx_res_checksum              50238
_olex2_submission_special_instructions 'No special instructions were received'