Diaminotriazine-substituted nitronyl nitroxide: a novel building block for organic magnets having multiple hydrogen bonding substituents as structure-determining supramolecular synthons
Tanaka, Hiroyuki; Shiomi, Daisuke; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji; Sato, Kazunobu; Takui, Takeji; CrystEngComm 12 (2010) 526–; doi:10.1039/b909757k

data_7211541
_publ_section_title
;
 Diaminotriazine-substituted nitronyl nitroxide: a novel building block
 for organic magnets having multiple hydrogen bonding substituents as
 structure-determining supramolecular synthons
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              526
_journal_paper_doi               10.1039/b909757k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C16 H20 N7 O2 '
_chemical_formula_sum            'C16 H20 N7 O2'
_chemical_formula_weight         342.38
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.448(3)
_cell_length_b                   13.055(3)
_cell_length_c                   15.329(3)
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    253.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     3291.6(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30367
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3743
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.0299
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0030Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                2139
_reflns_number_total             3743
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b909757k.txt
_cod_data_source_block           1
_cod_original_cell_volume        3291.4(11)
_cod_original_formula_sum        'C16 H20 N7 O2 '
_cod_database_code               7211541