<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-hydroxy-5-methylbenzyl)ethane-1,2-diamine dimethylformamide disolvate
Wang, Nuan-Sheng; Wang, Yong-Tao; Guo, Xiu-Kai; Li, Tian-Duo; Acta Crystallographica Section E 67 (2011) o1438–; doi:10.1107/S1600536811017934

data_2230289
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-hydroxy-5-methylbenzyl)ethane-1,2-diamine
 dimethylformamide disolvate
;
_journal_coeditor_code           DN2686
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1438
_journal_paper_doi               10.1107/S1600536811017934
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C34 H40 N2 O4, 2C3 H7 N O'
_chemical_formula_moiety         'C34 H40 N2 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H54 N4 O6'
_chemical_formula_weight         686.87
_chemical_name_common
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-hydroxy-5-
methylbenzyl)ethane-1,2-diamine dimethylformamide disolvate
;
_chemical_name_systematic
;
2-{[(2-{bis[(2-hydroxy-5-methylphenyl)methyl]amino}ethyl)[(2-hydroxy-5-
methylphenyl)methyl]amino]methyl}-4-methylphenol dimethylformamide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.939(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.574(2)
_cell_length_b                   6.3557(12)
_cell_length_c                   26.343(5)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.363
_cell_measurement_theta_min      2.248
_cell_volume                     1930.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9607
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2667
_reflns_number_total             3569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2686.cif
_cod_data_source_block           I
_cod_original_cell_volume        1930.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230289
_cod_database_fobs_code          2230289