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_4001034
_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         'C52 H40 Cu N4, C32 H12 B F24'
_chemical_formula_sum            'C84 H52 B Cu F24 N4'
_chemical_formula_weight         1647.65
_chemical_name_common            08232
_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                113.524(1)
_cell_angle_beta                 90.951(2)
_cell_angle_gamma                107.560(1)
_cell_formula_units_Z            2
_cell_length_a                   16.171(1)
_cell_length_b                   16.194(1)
_cell_length_c                   16.754(1)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.46
_cell_volume                     3787.9(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      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17051
_diffrn_reflns_theta_full        27.50
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         17051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+7.1010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                11132
_reflns_number_total             17051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm901109n_si_002.cif
_cod_data_source_block           08232a
_cod_original_cell_volume        3788(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001034