[CuCN.Me~3~SnCN.0.5bpy] (bpy = 4,4'-Bipyridine): A Novel Supramolecular Assembly Involving the No Longer Unusual {Cu~2~(μ-CN)~2~(CN)~2~}- Motif
Amany M. A. Ibrahim; Eric Siebel; R. Dieter Fischer; Inorganic Chemistry 37 (1998) 3521–3525; doi:10.1021/ic971532s

data_4322877
_publ_contact_author
;
        Prof. Dr. R.D. Fischer
        Institut f\"ur Anorganische und Angewandte Chemie
        Universit\"at Hamburg
        Martin-Luther-King-Platz 6
        D-20146-Hamburg
        Germany
;
_publ_contact_author_fax         '++49 40 4123 2893'
_publ_contact_author_phone       '++49 40 4123 3100'
_publ_section_title
;
 [CuCN.Me~3~SnCN.0.5bpy] (bpy = 4,4'-Bipyridine): A Novel Supramolecular
 Assembly Involving the No Longer Unusual {Cu~2~(\m-CN)~2~(CN)~2~}- Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3521
_journal_page_last               3525
_journal_paper_doi               10.1021/ic971532s
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C20 H26 Cu2 N6 Sn2'
_chemical_formula_weight         714.93
_chemical_name_systematic
; 
 (Bis(trimethyltin(IV))dicupper(I)tetracyanide, 4.4'-bipyridine adduct 
;
_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                 110.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.035(4)
_cell_length_b                   11.980(3)
_cell_length_c                   12.425(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1395.1(9)
_computing_molecular_graphics    'CERIUS 3.0, MSI, Cambridge, U.K.'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P21, Siemens '
_diffrn_measurement_method       'Theta, 2 Theta Scans'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5054
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.289
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             692
_refine_diff_density_max         2.182
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.116
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+1.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2006
_refine_ls_wR_factor_obs         0.1780
_reflns_number_observed          2491
_reflns_number_total             3226
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971532s.cif
_cod_data_source_block           MS_NUMBER_IC971532S
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+1.3191P] 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^)+(0.1238P)^2^+1.3191P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322877