Coordination-Driven Self-Assembly of 2D-Metallamacrocycles Using a New Carbazole-Based Dipyridyl Donor: Synthesis, Characterization, and C60 Binding Study
Sankarasekaran Shanmugaraju; Vaishali Vajpayee; Sunmi Lee; Ki-Whan Chi; Peter J. Stang; Partha Sarathi Mukherjee; Inorganic Chemistry 51 (2012) 4817–4823; doi:10.1021/ic300199j

data_4328981
_publ_section_title
;
 Coordination-Driven Self-Assembly of 2D-Metallamacrocycles Using a New
 Carbazole-Based Dipyridyl Donor: Synthesis, Characterization, and C60
 Binding Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4817
_journal_page_last               4823
_journal_paper_doi               10.1021/ic300199j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H15 N3'
_chemical_formula_sum            'C26 H15 N3'
_chemical_formula_weight         369.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.374(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.205(6)
_cell_length_b                   5.746(2)
_cell_length_c                   20.409(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1954.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep III'
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1358
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       blockshape
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.2710
_refine_ls_R_factor_gt           0.1354
_refine_ls_shift/su_max          0.336
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                1590
_reflns_number_total             3823
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300199j_si_002_1.cif
_cod_data_source_block           LigandL_m
_cod_original_cell_volume        1954.4(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4328981