<i>catena</i>-Poly[tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) [cadmium(II)-di-μ-1,2-dicyanoethylenedithiolato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>'] monohydrate]
Fu, Ai-Yun; Wang, Da-Qi; Jian-Xin Xing; Acta Crystallographica Section E 61 (2005) m2115–m2117; doi:10.1107/S1600536805030291

data_2206963
_publ_section_title
;<i>catena</i>-Poly[tris(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 [cadmium(II)-di-\m-1,2-dicyanoethylenedithiolato-\k^3^<i>S</i>,<i>S</i>':<i>S</i>']
 monohydrate]
;
_journal_coeditor_code           HB6270
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2115
_journal_page_last               m2117
_journal_paper_doi               10.1107/S1600536805030291
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C2 H8 N2)3]2 [Cd2 (C4 N2 S2)4], 2H2 O'
_chemical_formula_moiety         '2(C6 H24 N6 Ni), C16 Cd2 N8 S8, 2(H2 O) '
_chemical_formula_sum            'C28 H52 Cd2 N20 Ni2 O2 S8'
_chemical_formula_weight         1299.60
_chemical_name_systematic
;
catena-Poly[bis(ethylenediamine-\k^2^N,N')copper(II)
(2,3-dimercaptobutenedinitrile-\k^2^S,S')(2,3-dimercaptobutenedinitrile-
\k^4^S,S',N,N')cuprate(II)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.509(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5796(15)
_cell_length_b                   19.255(4)
_cell_length_c                   17.201(4)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.41
_cell_volume                     2468.3(9)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12887
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0141P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                2220
_reflns_number_total             4346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6270.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H26 Cd N10 Ni O S4'
_cod_original_formula_weight         649.80
_cod_original_formula_moiety         'C6 H24 N6 Ni, C8 Cd N4 S4, H2 O '
_cod_original_formula_iupac          '[Ni (C2 H8 N2)3] [Cd (C4 N2 S2)2], H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206963
_cod_database_fobs_code          2206963