<i>catena</i>-Poly[[(diethylenetriamine-<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]-μ-succinato-<i>O</i>,<i>O</i>':<i>O</i>'']
Pajunen, A.; Pajunen, S.; Kivikoski, J.; Valkonen, J.; Acta Crystallographica Section C 52 (1996) 2689–2691; doi:10.1107/S0108270196008505

data_2005564
_publ_contact_author
;
     Prof. Aarne Pajunen
     Department of Chemistry
     University of Helsinki
     Box 55
     FIN-00014 UNIVERSITY OF HELSINKI
     FINLAND
;
_publ_section_title
<i>catena</i>-Poly[[(diethylenetriamine-<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)]-\m-succinato-<i>O</i>,<i>O</i>':<i>O</i>'']
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2689
_journal_page_last               2691
_journal_paper_doi               10.1107/S0108270196008505
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C4 H4 O4) (C4 H13 N3)]'
_chemical_formula_moiety         'C8 H17 Cu N3 O4'
_chemical_formula_structural     'Cu (C4 H13 N3) (C4 H4 O4)'
_chemical_formula_sum            'C8 H17 Cu N3 O4'
_chemical_formula_weight         282.79
_chemical_name_systematic
;
catena-((\m~2~-succinato)(diethylenetriamine)copper(II))
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.021(2)
_cell_length_b                   16.864(3)
_cell_length_c                   8.311(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.31
_cell_measurement_theta_min      4.89
_cell_volume                     1124.2(4)
_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       CAD-4
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1742
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      1.67(2)
_exptl_crystal_density_method    'flotation in CCl~4~-CH~3~I'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.670
_refine_ls_extinction_coef       0.0113(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.163
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          1442
_reflns_number_total             1742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1387.cif
_cod_data_source_block           succin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.0430P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0324P)^2^+1.0430P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005564