Syntheses and structures of lithium cyanocuprates containing the C(SiMe3)3, C(SiMe3)2(SiMe2NMe2) and C(SiMe3)(SiMe2OMe)2 groups
Eaborn, Colin; El-Hamruni, Salima M.; Hill, Michael S.; Hitchcock, Peter B.; David Smith, J.; Journal of the Chemical Society, Dalton Transactions  (2002) 3975–; doi:10.1039/b206176g

data_7011957
_publ_section_title
;
 Syntheses and structures of lithium cyanocuprates containing the
 C(SiMe3)3, C(SiMe3)2(SiMe2NMe2) and C(SiMe3)(SiMe2OMe)2 groups
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3975
_journal_paper_doi               10.1039/b206176g
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H70 Cu2 Li2 N2 O6 Si6'
_chemical_formula_structural     'C30 H70 CU2 LI2 N2 O6 SI6'
_chemical_formula_sum            'C30 H70 Cu2 Li2 N2 O6 Si6'
_chemical_formula_weight         864.38
_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_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-04-13T10:16:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.916(9)
_cell_length_b                   9.4377(19)
_cell_length_c                   17.892(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    239(2)
_cell_measurement_theta_max      7.1
_cell_measurement_theta_min      9.5
_cell_measurement_wavelength     0.71073
_cell_volume                     4775(2)
_computing_cell_refinement       'CAD4  (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4  (Enraf Nonius, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin,Pearce & Prout, 1993)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      239(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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      0.3881E-2
_diffrn_orient_matrix_UB_12      0.29627E-1
_diffrn_orient_matrix_UB_13      -0.51191E-1
_diffrn_orient_matrix_UB_21      -0.34183E-1
_diffrn_orient_matrix_UB_22      -0.20483E-1
_diffrn_orient_matrix_UB_23      -0.28053E-1
_diffrn_orient_matrix_UB_31      -0.8197E-2
_diffrn_orient_matrix_UB_32      0.99648E-1
_diffrn_orient_matrix_UB_33      0.9446E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4275
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.7384
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   1
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2999
_reflns_number_total             4199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206176g.txt
_cod_data_source_block           apr999-JDS3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7011957
_exptl_absorpt_factor_mur        0.175
_exptl_absorpt_correction_t_ave  0.7946
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 0.964