Planar Ni(ii), Cu(ii) and Co(ii) tetraaza[14]annulenes: structural, electronic and magnetic properties and application to field effect transistors
Whyte, Alexander M.; Shuku, Yoshiaki; Nichol, Gary S.; Matsushita, Michio M.; Awaga, Kunio; Robertson, Neil; Journal of Materials Chemistry 22 (2012) 17967–; doi:10.1039/c2jm33079b

data_7238543
_publ_section_title
;
 Planar Ni(ii), Cu(ii) and Co(ii) tetraaza[14]annulenes: structural,
 electronic and magnetic properties and application to field effect
 transistors
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              17967
_journal_paper_doi               10.1039/c2jm33079b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C18 H14 Co N4'
_chemical_formula_sum            'C18 H14 Co N4'
_chemical_formula_weight         345.26
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.707(2)
_cell_length_b                   5.1858(8)
_cell_length_c                   17.973(3)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.27
_cell_volume                     1370.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w 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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7681
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 686 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1432
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                1002
_reflns_number_total             1432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2jm33079b.txt
_cod_data_source_block           nr2009
_cod_database_code               7238543