A molecular tetraamminecopper(II)-<i>trans</i>-diamminecopper(II) tetracyanonickelate(II) coordination compound
Janiak, Christoph; Wu, He-Ping; Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section C 55 (1999) 1966–1969; doi:10.1107/S0108270199010859

data_2009287
_publ_section_title
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 A molecular tetraamminecopper(II)-<i>trans</i>-diamminecopper(II)
 tetracyanonickelate(II) coordination compound
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1966
_journal_page_last               1969
_journal_paper_doi               10.1107/S0108270199010859
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni4 Cu4 (C N)16 (N H3)12]'
_chemical_formula_moiety         '(Cu(NH3)4)2, (Cu(NH3)2)2, (Ni(CN)4)4'
_chemical_formula_sum            'C16 H36 Cu4 N28 Ni4'
_chemical_formula_weight         1109.604
_chemical_name_common            'Cu NH3 Ni(CN)4, 23611'
_chemical_name_systematic
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decaammine-5k^3^N,6k^2^N,7k^2^N,8k^3^N-octa-m-cyano-1:5k^2^C:N;1:6k^2^C:N;
2:6k^2^C:N;2:7k^2^C:N;3:6k^2^C:N;3:7k^2^C:N;4:7k^2^C:N;4:8k^2^C:N-octacyano-
1k^2^C,2k^2^C,3k^2^C,4k^2^C-tetracopper(II)tetranickel(II)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8265(13)
_cell_length_b                   15.7626(13)
_cell_length_c                   7.2886(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     1933.2(3)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1995b)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Cascarano et al., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18058
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                1630
_reflns_number_total             2493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1356.cif
_cod_data_source_block           c115
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009287
_cod_database_fobs_code          2009287