A two-dimensional layer in <i>N</i>,<i>N</i>'-bis[2-(hydroxymethyl)benzyl]ethylenediamine and a three-dimensional network in <i>N</i>,<i>N</i>'-bis[2-(hydroxymethyl)benzyl]ethylenediammonium bis(perchlorate)
Zhang, Min; Meng, Xiang-Gao; Hu, Zong-Qiu; Xu, Xing-Man; Acta Crystallographica Section C 64 (2008) o272–o275; doi:10.1107/S0108270108008937

data_2016578
_publ_section_title
;
 A two-dimensional layer in
 <i>N</i>,<i>N</i>'-bis[2-(hydroxymethyl)benzyl]ethylenediamine and a
 three-dimensional network in
 <i>N</i>,<i>N</i>'-bis[2-(hydroxymethyl)benzyl]ethylenediammonium
 bis(perchlorate)
;
_journal_coeditor_code           AV3145
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o272
_journal_page_last               o275
_journal_paper_doi               10.1107/S0108270108008937
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H26 N2 O2 2+ , 2Cl O4 -'
_chemical_formula_moiety         'C18 H26 N2 O2 2+ , 2Cl O4 -'
_chemical_formula_sum            'C18 H26 Cl2 N2 O10'
_chemical_formula_weight         501.31
_chemical_name_systematic
;
N,N'-bis[2-(hydroxymethyl)benzyl]ethylenediammonium bis(perchlorate)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.779(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8926(12)
_cell_length_b                   5.8332(6)
_cell_length_c                   15.1397(15)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.46
_cell_volume                     1090.11(19)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8763
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0783P)^2^+1.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                1806
_reflns_number_total             2133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3145.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016578
_cod_database_fobs_code          2016578