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_4101832
_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            'C78 H42 Ir2 N8 O19 Zn2.5'
_chemical_formula_weight         1943.02
_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                90.4670(10)
_cell_angle_beta                 109.6290(9)
_cell_angle_gamma                90.0970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7071(2)
_cell_length_b                   17.0996(3)
_cell_length_c                   17.8304(3)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      65.49
_cell_measurement_theta_min      3.42
_cell_volume                     3936.16(11)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14219
_diffrn_reflns_theta_full        66.53
_diffrn_reflns_theta_max         66.53
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.862
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         14219
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                10499
_reflns_number_total             14219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909629f_si_001_3.cif
_cod_data_source_block           IrZn-3
_cod_original_formula_sum        'C78 H42 Ir2 N8 O19 Zn2.50'
_cod_database_code               4101832