Metallacyclophanes of 1,6-Bis(diphenylphosphino)pyrene: Excimeric Emission and Effect of Oxygen on Stability of the Rings
Jian Hu; Minh-Hai Nguyen; John H. K. Yip; Inorganic Chemistry 50 (2011) 7429–7439; doi:10.1021/ic102441b

data_4325844
_publ_section_title
;
 Metallacyclophanes of 1,6-Bis(diphenylphosphino)pyrene: Excimeric
 Emission and Effect of Oxygen on Stability of the Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7429
_journal_page_last               7439
_journal_paper_doi               10.1021/ic102441b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C85 H68 Br2 Cl0 Cu2 I2 O P4'
_chemical_formula_weight         1769.97
_chemical_name_common            3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.866(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.485(4)
_cell_length_b                   16.178(5)
_cell_length_c                   39.625(12)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.18
_cell_volume                     7946(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37082
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.099
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.0074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         12474
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1490
_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^)+(0.1563P)^2^+177.9448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3614
_refine_ls_wR_factor_ref         0.3891
_reflns_number_gt                7423
_reflns_number_total             12474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102441b_si_002_3.cif
_cod_data_source_block           6096
_cod_database_code               4325844