Synthesis, structure and coordination of the ambiphilic ligand (2-picolyl)BCy2
Jérôme Vergnaud; Tahra Ayed; Khansaa Hussein; Laure Vendier; Mary Grellier; Ghenwa Bouhadir; Jean-Claude Barthelat; Sylviane Sabo-Etienne; Didier Bourissou; Dalton Transactions  (2007) 2370–; doi:10.1039/b704993p

data_7005737
_publ_section_title
;
 Synthesis, structure and coordination of the ambiphilic ligand
 (2-picolyl)BCy2
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2370
_journal_paper_doi               10.1039/b704993p
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H42 B Cl2 N Ru'
_chemical_formula_sum            'C28 H42 B Cl2 N Ru'
_chemical_formula_weight         575.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                86.727(10)
_cell_angle_beta                 71.861(9)
_cell_angle_gamma                86.425(9)
_cell_formula_units_Z            4
_cell_length_a                   12.4540(11)
_cell_length_b                   13.3645(16)
_cell_length_c                   17.766(2)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.1262
_cell_measurement_theta_min      2.8133
_cell_measurement_wavelength     0.71073
_cell_volume                     2802.4(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20552
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10628
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                5138
_reflns_number_total             10628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b704993p.txt
_cod_data_source_block           1
_cod_database_code               7005737