{2-[(3-Aminopropyl)aminopropyliminomethyl]imidazolato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}(methanol-<i>O</i>)copper(II) perchlorate
Pajunen, Aarne; Cámara, Fernando; Dominques-Vera, Jose M.; Colacio, Enrique; Acta Crystallographica Section C 56 (2000) e49–e50; doi:10.1107/S0108270100000494

data_2010676
_publ_section_title
;{2-[(3-Aminopropyl)aminopropyliminomethyl]imidazolato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}(methanol-<i>O</i>)copper(II)
 perchlorate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e49
_journal_page_last               e50
_journal_paper_doi               10.1107/S0108270100000494
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C10 H18 N5) (C H4 O)] Cl1 O4'
_chemical_formula_moiety         'C11 H22 Cu N5 O1 1+, Cl1 O4 1-'
_chemical_formula_sum            'C11 H22 Cl Cu N5 O5'
_chemical_formula_weight         403.33
_chemical_name_systematic
;
{2-[(3-aminopropyl)aminopropyliminomethyl]imidazolato-N, N', N'', N'''}-
(methanol-O)copper(II) 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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.488(3)
_cell_length_b                   12.475(5)
_cell_length_c                   18.176(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      10.08
_cell_measurement_theta_min      6.38
_cell_volume                     1684.7(11)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Rigaku AFC 7S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3676
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        -.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  .640
_exptl_absorpt_correction_T_min  .565
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .726
_refine_diff_density_min         -.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0541P)^2^+2.3975P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .111
_reflns_number_gt                3122
_reflns_number_total             3501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010676
_cod_database_fobs_code          2010676