Synthesis and structures of compounds of Groups 11 and 12 containing the ligand C(SiMe3)2(SiMe2C5H4N-2)
Eaborn, Colin; Hill, Michael S.; Hitchcock, Peter B.; Smith, J. David; Journal of the Chemical Society, Dalton Transactions  (2002) 2467–; doi:10.1039/b200473a

data_7011476
_publ_section_title
;
 Synthesis and structures of compounds of Groups 11 and 12 containing
 the ligand C(SiMe3)2(SiMe2C5H4N-2)
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2467
_journal_paper_doi               10.1039/b200473a
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C28 H56 Cu2 N2 Si6).(C7 H8)'
_chemical_formula_sum            'C35 H64 Cu2 N2 Si6'
_chemical_formula_weight         808.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             1999-09-13T15:11:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.022(8)
_cell_length_b                   9.069(6)
_cell_length_c                   41.20(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      9.7
_cell_measurement_theta_min      7.2
_cell_measurement_wavelength     0.71073
_cell_volume                     8602(11)
_computing_cell_refinement       'CAD4  (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4  (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.23591E-1
_diffrn_orient_matrix_UB_12      0.92448E-1
_diffrn_orient_matrix_UB_13      0.1769E-2
_diffrn_orient_matrix_UB_21      -0.11315E-1
_diffrn_orient_matrix_UB_22      -0.28145E-1
_diffrn_orient_matrix_UB_23      0.22619E-1
_diffrn_orient_matrix_UB_31      0.34662E-1
_diffrn_orient_matrix_UB_32      0.53292E-1
_diffrn_orient_matrix_UB_33      0.8774E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            5370
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.891
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^+187.7754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                3361
_reflns_number_total             5233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200473a.txt
_cod_data_source_block           sep899
_cod_original_cell_volume        8602(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7011476
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 0.904