Porous Phosphorescent Coordination Polymers for Oxygen Sensing
Zhigang Xie; Liqing Ma; Kathryn E. deKrafft; Athena Jin; Wenbin Lin; Journal of the American Chemical Society 132 (2010) 922–923; doi:10.1021/ja909629f

data_4101830
_publ_section_title
;
 Porous Phosphorescent Coordination Polymers for Oxygen Sensing
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              922
_journal_page_last               923
_journal_paper_doi               10.1021/ja909629f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C90 H42 Ir2 N12 O20 Zn4'
_chemical_formula_weight         2257.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.199
_cell_length_b                   14.199
_cell_length_c                   39.0767(5)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      66.00
_cell_measurement_theta_min      3.39
_cell_volume                     6822.82(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8897
_diffrn_reflns_theta_full        66.38
_diffrn_reflns_theta_max         66.38
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    7.309
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+38.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2574
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909629f_si_001_1.cif
_cod_data_source_block           IrZn-1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101830