Synthesis, characterization, and physical properties of oligo(1-(N,N-dimethylamino)pyrrole)s and their doped forms, precursors of candidates for molecular flat-band ferromagnets
Yoshinori Yamanoi; Kazuhiro Takahashi; Takeshi Hamada; Norikazu Ohshima; Masashi Kurashina; Yohei Hattori; Tetsuro Kusamoto; Ryota Sakamoto; Mariko Miyachi; Hiroshi Nishihara; Journal of Materials Chemistry C 3 (2015) 4316–4320; doi:10.1039/C4TC02941K

data_7234190
_publ_section_title
;
 Synthesis, characterization, and physical properties of
 oligo(1-(N,N-dimethylamino)pyrrole)s and their doped forms, precursors of
 candidates for molecular flat-band ferromagnets
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4316
_journal_page_last               4320
_journal_paper_doi               10.1039/C4TC02941K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C18 H26 N6'
_chemical_formula_sum            'C18 H26 N6'
_chemical_formula_weight         326.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8107(13)
_cell_length_b                   7.9825(5)
_cell_length_c                   15.3064(11)
_cell_measurement_temperature    103
_cell_volume                     1809.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13892
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.2371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.12
_reflns_number_gt                3410
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4316.cif
_cod_data_source_block           2
_cod_database_code               7234190