Polymeric triamminetetrakis(μ-cyano)dicuprate(I)copper(II)
Viktor Vrábel; Ján Garaj; Július Sivý; Drahomír Oktavec; Acta Crystallographica Section C 55 (1999) 1381–1383; doi:10.1107/S0108270199007477

data_2008864
_publ_section_title
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 Polymeric triamminetetrakis(\m-cyano)dicuprate(I)copper(II)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1381
_journal_page_last               1383
_journal_paper_doi               10.1107/S0108270199007477
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu3 (C1 N1)4 (N1 H3)3]'
_chemical_formula_moiety         'C4 H9 Cu3 N7'
_chemical_formula_sum            'C4 H9 Cu3 N7'
_chemical_formula_weight         345.80
_chemical_name_systematic
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[Tetra(mu-cyano)-tris(ammonium)-dicuprate(I)-cupper(II)]~\\infty~
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.82(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.435(6)
_cell_length_b                   12.605(4)
_cell_length_c                   9.481(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      7.3
_cell_volume                     1111.0(10)
_computing_cell_refinement       'P2~1~ Diffractometer Control Software'
_computing_data_collection
'P2~1~ Diffractometer Control Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2581
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.663
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_meas      2.080(10)
_exptl_crystal_density_method    'flotation in bromoform-trichlorethane'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0140P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.096
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          1332
_reflns_number_total             2581
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1284.cif
_cod_data_source_block           bm1284
_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^)+(0.0140P)^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^)+(0.0140P)^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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008864