A Model Structure for the Resting State of Cyanocuprate Reagents R2Cu(CN)Li2. The X-ray Crystal Structure of [Ar2Cu(CN)Li2(THF)4]\ιnfty1
Claudia M. P. Kronenburg; Johann T. B. H. Jastrzebski; Anthony L. Spek; Gerard van Koten; Journal of the American Chemical Society 120 (1998) 9688–9689; doi:10.1021/ja9802448

data_4116834
_publ_section_title
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 A Model Structure for the Resting State of Cyanocuprate Reagents
 R2Cu(CN)Li2. The X-ray Crystal Structure of [Ar2Cu(CN)Li2(THF)4]\\infty1
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9688
_journal_page_last               9689
_journal_paper_doi               10.1021/ja9802448
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C36 H56 Cu Li2 N2 O4'
_chemical_formula_weight         660.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.848(8)
_cell_angle_beta                 93.694(7)
_cell_angle_gamma                94.497(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6001(6)
_cell_length_b                   10.1069(9)
_cell_length_c                   11.0863(11)
_cell_measurement_temperature    150(2)
_cell_volume                     925.00(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8455
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             354
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4238
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+0.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3434
_reflns_number_total             4238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9802448.cif
_cod_data_source_block           s1740b
_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^)+(0.0157P)^2^+0.1199P] 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^)+(0.0157P)^2^+0.1199P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116834