Aqua[bis(3-aminopropyl)amine-<i>N</i>,<i>N</i>',<i>N</i>''](glutarato-<i>O</i>)copper(II) Tetrahydrate
Pajunen, A.; Pajunen, S.; Kivikoski, J.; Valkonen, J.; Acta Crystallographica Section C 52 (1996) 1901–1903; doi:10.1107/S0108270196004064

data_2005281
_publ_section_title
;Aqua[bis(3-aminopropyl)amine-<i>N</i>,<i>N</i>',<i>N</i>''](glutarato-<i>O</i>)copper(II)
 Tetrahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1901
_journal_page_last               1903
_journal_paper_doi               10.1107/S0108270196004064
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu1 (C5 H6 O4)(C6 H17 N3)(H2 O1)] , 4H2 O1'
_chemical_formula_moiety         'C11 H25 Cu N3 O5, 4(H2 O1)'
_chemical_formula_structural     'Cu (C6 H17 N3) (C5 H6 O4) 5(H 2 O)'
_chemical_formula_sum            'C11 H33 Cu N3 O9'
_chemical_formula_weight         414.94
_chemical_name_systematic
;
 Aqua[bis(3-aminopropyl)amine-N,N',N''](glutarato)copper tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                71.137(8)
_cell_angle_beta                 94.378(8)
_cell_angle_gamma                93.974(9)
_cell_formula_units_Z            2
_cell_length_a                   8.3934(8)
_cell_length_b                   10.009(1)
_cell_length_c                   11.954(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.37
_cell_measurement_theta_min      6.73
_cell_volume                     946.48(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4842
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      1.46(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0461P)^2^ + 0.2109P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0889
_refine_ls_wR_factor_obs         0.0807
_reflns_number_observed          3718
_reflns_number_total             4842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1258.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        946.5(2)
_cod_database_code               2005281