Dynamic entangled framework based on an iridium-organic unit showing reversible luminescence turn-on sensing.
Li, Lina; Zhang, Shuquan; Xu, Yingying; Zhao, Sangen; Sun, Zhihua; Luo, Junhua; Inorganic chemistry 54 (2015) 8872–8874; doi:10.1021/acs.inorgchem.5b00682

data_4346162
_publ_section_title
;
 Dynamic entangled framework based on an iridium-organic unit showing
 reversible luminescence turn-on sensing.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8872
_journal_page_last               8874
_journal_paper_doi               10.1021/acs.inorgchem.5b00682
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C68 H52 Ir2 N8 O12 Zn'
_chemical_formula_weight         1623.03
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.14300(10)
_cell_length_b                   17.14300(10)
_cell_length_c                   49.0687(6)
_cell_measurement_reflns_used    10616
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.469
_cell_measurement_theta_min      4.052
_cell_volume                     14420.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            18859
_diffrn_reflns_theta_full        73.05
_diffrn_reflns_theta_max         73.05
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    7.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49845
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             20769
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1800
_platon_squeeze_details
;
;
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+72.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                4761
_reflns_number_total             5011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00682_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      I41cd
_cod_database_code               4346162