Di-μ-chloro-bis({2-[<i>N</i>,<i>N</i>-bis(2-aminoethyl)amino-κ^3^<i>N</i>]ethylaminium}copper(II)) bis(naphthalene-1,5-disulfonate) pentahydrate
Chen, Cai-Hong; Cai, Jiwen; Chen, Xiao-Ming; Acta Crystallographica Section C 58 (2002) m59–m60; doi:10.1107/S010827010101561X

data_2012419
_publ_section_title
;Di-\m-chloro-bis({2-[<i>N</i>,<i>N</i>-bis(2-aminoethyl)amino-\k^3^<i>N</i>]ethylaminium}copper(II))
 bis(naphthalene-1,5-disulfonate) pentahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m59
_journal_page_last               m60
_journal_paper_doi               10.1107/S010827010101561X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cu2 (C6 H19 N4)2 Cl2] , 2C10 H6 O6 S2 , 5H2O'
_chemical_formula_moiety
'C12 H38 Cl2 Cu2 N8 4+ , 2C10 H6 O6 S2 2- , 5H2 O'
_chemical_formula_sum            'C32 H60 Cl2 Cu2 N8 O17 S4'
_chemical_formula_weight         1155.10
_chemical_name_common            '[Cu2(tren)2Cl2](1,5-nds)2.5H2O'
_chemical_name_systematic
;Di-\m-chloro-bis({2-[N,N-bis(2-aminoethyl)amino-\k^3^N]ethylaminium}copper(II))
bis(naphthalene-1,5-disulfonate)
 pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.806(3)
_cell_angle_beta                 75.622(3)
_cell_angle_gamma                66.844(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9348(15)
_cell_length_b                   11.5498(17)
_cell_length_c                   11.9637(17)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.34
_cell_volume                     1186.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  .017
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  .884
_exptl_absorpt_correction_T_min  .743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.077
_refine_diff_density_min         -.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.7132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .114
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                4259
_reflns_number_total             4786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1201.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H60 Cl2 Cu2 N8 O17 S4 '
_cod_database_code               2012419