Void Space Containing Crystalline Cu(I) Phenanthroline Complexes As Molecular Oxygen Sensors
Smith, Conor S.; Mann, Kent R.; Chemistry of Materials 21 (2009) 5042–; doi:10.1021/cm901109n

data_4001033
_publ_section_title
;
 Void Space Containing Crystalline Cu(I) Phenanthroline Complexes As
 Molecular Oxygen Sensors
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5042
_journal_paper_doi               10.1021/cm901109n
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C32 H12 B F24, C28 H24 Cu N4'
_chemical_formula_sum            'C60 H36 B Cu F24 N4'
_chemical_formula_weight         1343.28
_chemical_name_common            06203
_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                104.8500(10)
_cell_angle_beta                 106.3540(10)
_cell_angle_gamma                97.8500(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5298(10)
_cell_length_b                   14.5589(10)
_cell_length_c                   16.8576(12)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.24
_cell_volume                     3000.8(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22484
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+1.3849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                7085
_reflns_number_total             10515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm901109n_si_002.cif
_cod_data_source_block           06203a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001033