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_4101831
_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            'C174 H84 Ir4 N18 O36 Zn6'
_chemical_formula_weight         4163.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.293(2)
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1946(3)
_cell_length_b                   18.1317(3)
_cell_length_c                   27.9639(6)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      3.34
_cell_volume                     8257.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38620
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    7.680
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.3088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1613
_refine_ls_number_reflns         16622
_refine_ls_number_restraints     1919
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                8104
_reflns_number_total             16622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909629f_si_001_2.cif
_cod_data_source_block           IrZn-2
_cod_database_code               4101831