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_4331476
_publ_section_title
;
 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     '[Cu2(CN)4]n[Cu(cyclam)]n'
_chemical_formula_sum            'C7 H12 Cu1.5 N4'
_chemical_formula_weight         247.52
_chemical_name_common            CuCN2d
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.144(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.830(2)
_cell_length_b                   8.482(2)
_cell_length_c                   17.306(4)
_cell_measurement_temperature    293(2)
_cell_volume                     992.5(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)
_diffrn_measurement_device       'SMART 1K'
_diffrn_measurement_method       'omega scan'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5779
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       needle
_exptl_crystal_F_000             502
_exptl_crystal_preparation       water
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0852
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          1612
_reflns_number_total             2261
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048267csup3.cif
_cod_data_source_block           CuCN03
_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^)+(0.0457P)^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^)+(0.0457P)^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 
;
_cod_original_cell_volume        992.4(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C7 H12 Cu1.50 N4'
_cod_database_code               4331476