μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis{[<i>N</i>-(2-aminoethyl)-1,3-propyldiamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']aquacopper(II)} tetrakis(perchlorate)
Zhen-Ming Zhang; Da-Qi Wang; Gao Jian; Shuan Li; Acta Crystallographica Section E 62 (2006) m3570–m3572; doi:10.1107/S1600536806050586

data_2211358
_publ_section_title
;\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis{[<i>N</i>-(2-aminoethyl)-1,3-propyldiamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']aquacopper(II)}
 tetrakis(perchlorate)
;
_journal_coeditor_code           CV2158
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3570
_journal_page_last               m3572
_journal_paper_doi               10.1107/S1600536806050586
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C10 H21 N4 O)2] (Cl O4)4'
_chemical_formula_moiety         'C20 H42 Cl4 Cu2 N8 O18 4+, 4(Cl1 O4 -)'
_chemical_formula_sum            'C20 H42 Cl4 Cu2 N8 O18'
_chemical_formula_weight         951.50
_chemical_name_systematic
;
\m~2~-4,4'-Bipyridine-\k^2^N:N'-bis{[N-(2-aminoethyl)-1,3-propyldiamine-
\k^3^N,N',N'']aquacopper(II)} tetrakis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.359(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6572(9)
_cell_length_b                   17.218(2)
_cell_length_c                   14.4430(17)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.539
_cell_measurement_theta_min      2.452
_cell_volume                     1884.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-dectector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13315
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.6798
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+2.7723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                2755
_reflns_number_total             3311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2158.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211358
_cod_database_fobs_code          2211358