Self-Assembly of [M8L4] and [M4L2] Fluorescent Metallomacrocycles with Carbazole-Based Dipyrazole Ligands
Lin Qin; Liao-Yuan Yao; Shu-Yan Yu; Inorganic Chemistry 51 (2012) 2443–2453; doi:10.1021/ic202407b

data_4328401
_publ_section_title
;
 Self-Assembly of [M8L4] and [M4L2] Fluorescent Metallomacrocycles with
 Carbazole-Based Dipyrazole Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2443
_journal_page_last               2453
_journal_paper_doi               10.1021/ic202407b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C180 H108 F24 N36 Pd8, 8(B F4)'
_chemical_formula_sum            'C180 H108 B8 F56 N36 Pd8'
_chemical_formula_weight         4776.70
_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                72.034(2)
_cell_angle_beta                 83.197(2)
_cell_angle_gamma                67.743(3)
_cell_formula_units_Z            1
_cell_length_a                   18.2309(19)
_cell_length_b                   18.4937(12)
_cell_length_c                   21.379(2)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.23
_cell_volume                     6345.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57553
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         24805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0547
_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^)+(0.05P)^2^+1.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                16153
_reflns_number_total             24805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202407b_si_002_1.cif
_cod_data_source_block           20110421
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328401