[<i>N</i>,<i>N</i>,<i>N</i>'-Tris(3-aminopropyl)-<i>N</i>'-(3-ammoniopropyl)ethane-1,2-diamine]copper(II) tris(perchlorate)
Zhang, Han-Ping; Li, Yi-Zhi; Zhou, Hong; Pan, Zhi-Quan; Wang, Cheng-Gang; Acta Crystallographica Section E 62 (2006) m1802–m1804; doi:10.1107/S1600536806025839

data_2209729
_publ_section_title
;[<i>N</i>,<i>N</i>,<i>N</i>'-Tris(3-aminopropyl)-<i>N</i>'-(3-ammoniopropyl)ethane-1,2-diamine]copper(II)
 tris(perchlorate)
;
_journal_coeditor_code           AT2053
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1802
_journal_page_last               m1804
_journal_paper_doi               10.1107/S1600536806025839
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C14 H37 N6)] (Cl O4)3'
_chemical_formula_moiety         'C14 H37 Cu N6 3+, 3Cl O4 -'
_chemical_formula_sum            'C14 H37 Cl3 Cu N6 O12'
_chemical_formula_weight         651.39
_chemical_name_systematic
;
[N,N,N'-Tris(3-aminopropyl)-N'-(3-ammoniopropyl)ethane-1,2-diamine]copper(II)
tris(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.092(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3315(11)
_cell_length_b                   18.131(2)
_cell_length_c                   15.8484(18)
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.02
_cell_volume                     2647.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14355
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0603
_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^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                4129
_reflns_number_total             5180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209729
_cod_database_fobs_code          2209729