Copper‒Zinc Oxide Catalysts. III. Structure of [Zn(NH~3~)~3~][Cu(CN)~2~]~2~
Černák, J.; Kappenstein, C.; Zák, Z.; Chomič, J.; Acta Crystallographica Section C 52 (1996) 1067–1070; doi:10.1107/S0108270195015654

data_2004853
_publ_section_title
;
 Copper--Zinc Oxide Catalysts. III. Structure of
 [Zn(NH~3~)~3~][Cu(CN)~2~]~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1067
_journal_page_last               1070
_journal_paper_doi               10.1107/S0108270195015654
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'n[N3 H9 Zn]^2+^,[C4 N4 Cu2]~n~^2n-^'
_chemical_formula_structural     '[-Cu(CN)-AA-Cu{-CN-Zn(NH~3~)~3~}-AA-]'
_chemical_formula_sum            'C4 H9 Cu2 N7 Zn'
_chemical_formula_weight         347.63
_chemical_name_common            none
_chemical_name_systematic
;
 Catena-[Triamminezinc(II)-tri-\m-cyano-cyano-dicuprate(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.512(2)
_cell_length_b                   11.599(2)
_cell_length_c                   12.928(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      7.57
_cell_volume                     1101.2(5)
_computing_cell_refinement       'KM-4 software (Kuma, 1991)'
_computing_data_collection       'KM-4 software (Kuma, 1991)'
_computing_data_reduction        'KM-4 software (Kuma, 1991)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KUMA KM-4 \k-axis diffractometer'
_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  0.0419
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   '\y scan (ABSELI; KM-4 software)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0967
_exptl_crystal_density_meas      2.12
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'irregular cubes'
_exptl_crystal_F_000             680.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.756
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_refine_ls_hydrogen_treatment    'riding model'
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_refine_ls_number_reflns         3219
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_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         -0.156
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0391P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0785
_reflns_number_observed          1813
_reflns_number_total             3220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1113.cif
_cod_data_source_block           ZC2A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0391P)^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^) + (0.0391P)^2^] where P =
(Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1101.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004853