[CuCN.Me3SnCN.C4H4N2]: A Threefold- Interpenetrating, Distorted-Diamondoid Framework (C4H4N2= Pyrazine)
Eric Siebel; Amany M.A. Ibrahim; R. Dieter Fischer; Inorganic Chemistry 38 (1999) 2530–2532; doi:10.1021/ic9808549

data_4321987
_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.Me3SnCN.C4H4N2]: A Threefold- Interpenetrating,
 Distorted-Diamondoid Framework (C4H4N2= Pyrazine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2530
_journal_page_last               2532
_journal_paper_doi               10.1021/ic9808549
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H26 Cu2 N8 Sn2'
_chemical_formula_weight         718.93
_chemical_name_systematic
;
 Trimethyltin(IV)-cupper(I)dicyanide pyrazin adduct
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.177(7)
_cell_length_b                   6.381(2)
_cell_length_c                   11.071(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     1323.4(7)
_computing_cell_refinement       'P21 (J.Kopf, D. Abeln, 1993)'
_computing_data_collection       'P21 (J.Kopf, D. Abeln, 1993)'
_computing_data_reduction        'P21 (J.Kopf, D. Abeln, 1993)'
_computing_molecular_graphics    'CERIUS^2^ 3.5, MSI 1997, Cambridge, UK'
_computing_publication_material  'PLATON 95, (Speck 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~, Siemens'
_diffrn_measurement_method       2\q-\q
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2016
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.896
_refine_ls_goodness_of_fit_obs   0.897
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_restrained_S_obs      0.897
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         2.372
_refine_ls_shift/esd_mean        0.139
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+1.3006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.1045
_reflns_number_observed          1432
_reflns_number_total             1523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808549.cif
_cod_data_source_block           A1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+1.3006P] 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^)+(0.0983P)^2^+1.3006P] 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               4321987