Tris[bis(ethylenediamine)copper(II)] Poly[hexakis(μ-cyano)hexakis(μ-selenocyanato)hexacopper(I)], [Cu^II^en~2~]~3~[Cu^I^~6~(CN)~6~(SeCN)~6~]
Vrábel, V.; Kellö, E.; Garaj, J.; Lokaj, J.; Acta Crystallographica Section C 51 (1995) 1286–1288; doi:10.1107/S0108270194014976

data_2003705
_publ_section_title
;
 Tris[bis(ethylenediamine)copper(II)]
 Poly[hexakis(\m-cyano)hexakis(\m-selenocyanato)hexacopper(I)],
 [Cu^II^en~2~]~3~[Cu^I^~6~(CN)~6~(SeCN)~6~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1107/S0108270194014976
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from the original solution'
_chemical_formula_sum            'C24 H48 Cu9 N24 Se6'
_chemical_formula_weight         1718.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.1(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.083(6)
_cell_length_b                   31.918(2)
_cell_length_c                   8.594(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     2487.9(19)
_diffrn_measurement_device       XP2~1~
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2684
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 98
_diffrn_standards_number         '2 (004, 204)'
_exptl_absorpt_coefficient_mu    9.66
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type
'empirical, refined from \y scan (North, Phil'
_exptl_crystal_colour            brown--violet
_exptl_crystal_density_diffrn    2.29
_exptl_crystal_density_meas      2.32(4)
_exptl_crystal_density_method    'flotation (in bromoform-CCl~4~)'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2195
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(6 + |F~o~| + 0.005|F~o~|^2^)^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2195
_reflns_number_total             2562
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            na1103.cif
_cod_data_source_block           na1103a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(6 + |F~o~| +
0.005|F~o~|^2^)^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(6 + |F~o~| + 0.005|F~o~|^2^)^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2488.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003705