(Acetonitrile)[<i>N</i>,<i>N</i>-bis(3-aminopropyl)-1,3-propanediamine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']copper(II) Diperchlorate
Dittler-Klingemann, A. M.; Hahn, F. E.; Orvig, C.; Rettig, S. J.; Acta Crystallographica Section C 52 (1996) 1957–1959; doi:10.1107/S0108270196007858

data_2005250
_publ_contact_author
;
Steve Rettig
University of British Columbia
Department of Chemistry
2036 Main Mall
Vancouver, BC V6T 1Z1
Canada
;
_publ_section_title
;(Acetonitrile)[<i>N</i>,<i>N</i>-bis(3-aminopropyl)-1,3-propanediamine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']copper(II)
 Diperchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1957
_journal_page_last               1959
_journal_paper_doi               10.1107/S0108270196007858
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C2 H3 N) (C9 H24 N4)](Cl O4 )2'
_chemical_formula_moiety         'C11 H27 Cu N5 2+, (Cl O4 1-)2'
_chemical_formula_structural
;
(Cu ((N H2 (C H2)3)3 N) (C H3 C N)) (Cl O4)2
;
_chemical_formula_sum            'C11 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         491.82
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.815(3)
_cell_length_b                   19.334(2)
_cell_length_c                   8.839(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      7.7
_cell_volume                     2019.1(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    5.6
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3343
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1.26
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'parallel refinement of mirror image'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.581
_refine_ls_hydrogen_treatment
'H(C) and H(N) atoms riding (C-H 0.98, N-H 0.91\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2274
_refine_ls_R_factor_obs          0.0392
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0473
_refine_ls_wR_factor_obs         0.0339
_reflns_number_observed          1127
_reflns_number_total             3343
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fg1210.cif
_cod_data_source_block           co192
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2019.1(6)
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C11 H27 Cl2 Cu N5 O8 '
_cod_database_code               2005250