Biaryl cross-coupling reactions: convenient routes to new functionalized calix[8]arenes
Baudry, Roselyne; Felix, Caroline; Bavoux, Claude; Perrin, Monique; Vocanson, Francis; Dumazet-Bonnamour, Isabelle; Lamartine, Roger; New Journal of Chemistry 27 (2003) 1540–; doi:10.1039/b302613b

data_7050585
_publ_section_title
;
 Biaryl cross-coupling reactions: convenient routes to new
 functionalized calix[8]arenes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1540
_journal_paper_doi               10.1039/b302613b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C33 H28 Br4 Cl4 O4'
_chemical_formula_weight         949.99
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.894(6)
_cell_length_b                   14.665(3)
_cell_length_c                   21.659(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     7167(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12771
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.615
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+32.7233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                3776
_reflns_number_total             7763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302613b.txt
_cod_data_source_block           rb126
_cod_original_cell_volume        7167(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050585