Copper‒Zinc Oxide Catalysts. VII. Zn(NH~3~)~0.7~(H~2~ O)~0.3~Cu(CN)~3~
Černák, Juraj; Žák, Zdirad; Chomič, Jozef; Kappenstein, Charles; Acta Crystallographica Section C 54 (1998) 1551–1553; doi:10.1107/S0108270198007021

data_2007835
_publ_section_title
;
 Copper--Zinc Oxide Catalysts. VII. Zn(NH~3~)~0.7~(H~2~
 O)~0.3~Cu(CN)~3~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1107/S0108270198007021
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C3 H2.70 Cu N3.70 O0.30 Zn'
_chemical_formula_iupac          '[Zn Cu (C1 N)3 (N1 H3)0.7 (H2 O1)0.3]'
_chemical_formula_moiety
;
n[N0.7 O0.3 H2.7 Zn]^2+^ [C3 N3 Cu]~n~^2n-^
;
_chemical_formula_structural
;
 [-NC-Cu(CN)~2~-Zn(NH~3~)~0.7~ (H~2~O)~0.3~-]~3~
;
_chemical_formula_sum            'C3 H2.7 Cu N3.7 O0.3 Zn'
_chemical_formula_weight         224.30
_chemical_name_systematic
;
Poly-[(Ammine)0.7-(aqua)0.3-zinc(II)-tricyanocuprate(I)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.48(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.346(7)
_cell_length_b                   8.431(3)
_cell_length_c                   6.019(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.94
_cell_measurement_theta_min      9.68
_cell_volume                     718.1(5)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1991)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material
;
SHELXL93. Geometrical analysis: PARST (Nardelli, 1983). All calculations were
performed on a PC486 computer
;
_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'
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1157
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.216
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type
'analytical assuming sphere shape (Kuma, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      2.070(10)
_exptl_crystal_density_method    'flotation in bromoform/chloroform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.715
_refine_ls_extinction_coef       0.0018(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.155
_refine_ls_goodness_of_fit_obs   1.242
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_restrained_S_obs      1.242
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^+2.9700P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.133
_refine_ls_wR_factor_obs         0.106
_reflns_number_observed          744
_reflns_number_total             1119
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1270.cif
_cod_data_source_block           zcahs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0419P)^2^+2.9700P] 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^)+(0.0419P)^2^+2.9700P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C3 H2.70 Cu N3.70 O0.30 Zn'
_cod_database_code               2007835