Novel Examples of High-Dimensional Mixed-Valence Copper Cyanide Complexes
Kim, Do-hyeon; Koo, Ja-eung; Hong, Chang Seop; Oh, Sangjun; Do, Youngkyu; Inorganic Chemistry 44 (2005) 4383–4390; doi:10.1021/ic048267c

data_4331474
_publ_section_title
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 Novel Examples of High-Dimensional Mixed-Valence Copper Cyanide Complexes
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_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4383
_journal_page_last               4390
_journal_paper_doi               10.1021/ic048267c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_structural     '[Cu(CN)4]2n[Cu(cyclam)]3n(H2O)5n'
_chemical_formula_sum            'C38 H82 Cu5 N20 O5'
_chemical_formula_weight         1216.94
_chemical_name_common            CuCNpore
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                66.895(2)
_cell_angle_beta                 77.916(3)
_cell_angle_gamma                85.939(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3589(11)
_cell_length_b                   13.478(2)
_cell_length_c                   14.828(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP
_computing_publication_material  'MS WORD'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_av_R_equivalents  0.0277
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9659
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             635
_exptl_crystal_preparation       methanol
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.365
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1664
_refine_ls_wR_factor_obs         0.1369
_reflns_number_observed          3335
_reflns_number_total             6662
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048267csup1.cif
_cod_data_source_block           CuCN01
_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^)+(0.0803P)^2^+0.0000P] 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^)+(0.0803P)^2^+0.0000P] 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_cell_volume        1502.3(3)
_cod_database_code               4331474