Bis(<i>N</i>-ethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)‒hexacyanocobaltate(III)‒water (3/2/4): a two-dimensional ladder structure of a bimetallic assembly
Akitsu, Takashiro; Einaga, Yasuaki; Acta Crystallographica Section E 62 (2006) m750–m752; doi:10.1107/S1600536806008105

data_2208689
_publ_section_title
;Bis(<i>N</i>-ethylethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)--hexacyanocobaltate(III)--water
 (3/2/4): a two-dimensional ladder structure of a bimetallic assembly
;
_journal_coeditor_code           OB6609
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m750
_journal_page_last               m752
_journal_paper_doi               10.1107/S1600536806008105
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu3 Co2 (C N)12 (C4 H12 N2)6] , 4H2 O'
_chemical_formula_moiety         'C36 H72 Co2 Cu3 N24 , 4H2 O'
_chemical_formula_sum            'C36 H80 Co2 Cu3 N24 O4'
_chemical_formula_weight         1221.75
_chemical_name_common
;
Bis(N-ethylethylenediamine-\k^2^N,N')copper(II)--hexacyanocobalt(III)--water
(3/2/4)
;
_chemical_name_systematic
;
poly[[tetracyano-octa-\m-cyano-hexakis(N-
ethylethylenediamine)tricopper(II)dicobalt(II)] 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'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_cell_angle_alpha                78.131(15)
_cell_angle_beta                 82.769(11)
_cell_angle_gamma                88.851(12)
_cell_formula_units_Z            1
_cell_length_a                   9.9783(11)
_cell_length_b                   11.976(3)
_cell_length_c                   12.060(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.1
_cell_volume                     1399.1(5)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7176
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        3.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.091
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0966P)^2^+0.7656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                5277
_reflns_number_total             6418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6609.cif
_cod_data_source_block           I
_cod_database_code               2208689