The First Homologous Series of Self-Assembled Aryl Bromo- and Aryl Cyanocuprates, -Argentates, and -Aurates; MLi~2~XAr~2~ (M = CuI, AgI, AuI; X = Br, C\τbN; Ar = [C~6~H~4~CH~2~N(Et)CH~2~CH~2~NEt~2~]-2)
Claudia M. P. Kronenburg; Johann T. B. H. Jastrzebski; Jaap Boersma; Martin Lutz; Anthony L. Spek; Gerard van Koten; Journal of the American Chemical Society 124 (2002) 11675–11683; doi:10.1021/ja026945t

data_4115175
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Dep. Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@chem.uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 The First Homologous Series of Self-Assembled Aryl Bromo- and Aryl
 Cyanocuprates, -Argentates, and -Aurates; MLi~2~XAr~2~ (M = CuI, AgI,
 AuI; X = Br, C\\tbN; Ar = [C~6~H~4~CH~2~N(Et)CH~2~CH~2~NEt~2~]-2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11675
_journal_page_last               11683
_journal_paper_doi               10.1021/ja026945t
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C30 H50 Br Cu1.13 Li1.87 N4'
_chemical_formula_sum            'C30 H50 Br Cu1.13 Li1.87 N4'
_chemical_formula_weight         631.29
_chemical_name_systematic
; 
 ? 
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3060(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6266(5)
_cell_length_b                   31.1512(11)
_cell_length_c                   8.6751(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3220.3(2)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20853
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             1325
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+2.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4150
_reflns_number_total             5044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026945t_s1_2.cif
_cod_data_source_block           s2169a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4115175