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_7238546
_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         'C26 H18 N4 Ni '
_chemical_formula_sum            'C26 H18 N4 Ni'
_chemical_formula_weight         445.15
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.428(4)
_cell_length_b                   12.905(2)
_cell_length_c                   6.9730(12)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1838.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7216
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.63
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 897 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2063
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.9136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1953
_reflns_number_total             2063
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2jm33079b.txt
_cod_data_source_block           '__Ni_dntaa'
_cod_original_cell_volume        1838.3(6)
_cod_original_formula_sum        'C26 H18 N4 Ni '
_cod_database_code               7238546