A neutral dinuclear Ir(iii) complex for anti-counterfeiting and data encryption.
Jiang, Yang; Li, Guangfu; Che, Weilong; Liu, Yingjie; Xu, Bin; Shan, Guogang; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.; Chemical communications (Cambridge, England) 53 (2017) 3022–3025; doi:10.1039/c7cc00769h

data_7119709
_publ_section_title
;
 A neutral dinuclear Ir(iii) complex for anti-counterfeiting and data
 encryption.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3022
_journal_page_last               3025
_journal_paper_doi               10.1039/c7cc00769h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C32 H23 Ir N3 O'
_chemical_formula_sum            'C32 H23 Ir N3 O'
_chemical_formula_weight         657.73
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.210(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.434(5)
_cell_length_b                   14.581(5)
_cell_length_c                   18.230(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.974
_cell_measurement_theta_min      2.711
_cell_volume                     2981.3(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60997
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.972
_exptl_absorpt_coefficient_mu    4.505
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0280
_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^)+6.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5597
_reflns_number_total             7398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00769h2.cif
_cod_data_source_block           11_sq
_cod_depositor_comments          'Adding full bibliography for 7119709.cif.'
_cod_database_code               7119709
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32)
;
_shelx_res_checksum              25945
_shelx_fab_checksum              13364
_olex2_submission_special_instructions 'No special instructions were received'