A cyclopalladated complex of corannulene with a pyridine pendant and its columnar self-assembly
Yamada, Mihoko; Tashiro, Shohei; Miyake, Ryosuke; Shionoya, Mitsuhiko; Dalton Transactions 42 (2013) 3300–; doi:10.1039/c2dt32883f

data_7020979
_publ_section_title
;
 A cyclopalladated complex of corannulene with a pyridine pendant and its
 columnar self-assembly
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3300
_journal_paper_doi               10.1039/c2dt32883f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C25 H13 N'
_chemical_formula_sum            'C25 H13 N'
_chemical_formula_weight         327.38
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.712(3)
_cell_length_b                   9.4816(13)
_cell_length_c                   8.0453(12)
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      3.21
_cell_volume                     1580.0(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12478
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1366 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     19
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.2137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                1498
_reflns_number_total             2964
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt32883f.txt
_cod_data_source_block           120114
_cod_database_code               7020979