Poly[[aqua-μ-cyanido-tetrakis(ethylenediamine)dicopper(II)] [nona-μ-cyanido-dizincate(II)dicuprate(I)]]
G. Indramahalakshmi; A. Thamaraichelvan; R. Gandhidasan; S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) m2160–m2160; doi:10.1107/S1600536807032175

data_2214547
_publ_section_title
;
 Poly[[aqua-\m-cyanido-tetrakis(ethylenediamine)dicopper(II)]
 [nona-\m-cyanido-dizincate(II)dicuprate(I)]]
;
_journal_coeditor_code           BT2425
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2160
_journal_page_last               m2160
_journal_paper_doi               10.1107/S1600536807032175
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'{[Cu2 (C N) (C2 H8 N2)4 (H2 O)] [Cu2 Zn2 (C N)9]}'
_chemical_formula_moiety         'C18 H32 Cu4 N18 O Zn2'
_chemical_formula_sum            'C18 H32 Cu4 N18 O Zn2'
_chemical_formula_weight         901.52
_chemical_name_systematic
;
Poly[[aqua-\m-cyanido-tetrakis(ethylenediamine)dicopper(II)]
[nona-\m-cyanido-dizincate(II)dicuprate(I)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.246(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1816(9)
_cell_length_b                   12.4844(7)
_cell_length_c                   16.1923(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.57
_cell_measurement_theta_min      10.28
_cell_volume                     3470.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius MACH3 sealed tube'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6961
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+8.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                3637
_reflns_number_total             6089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2425.cif
_cod_data_source_block           I
_cod_original_cell_volume        3470.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214547
_cod_database_fobs_code          2214547