Amido pincer complex of nickel-catalysed Kumada cross-coupling reactions
Wang, Zhong-Xia; Wang, Li; Chemical Communications (Cambridge, United Kingdom)  (2007) 2423–2425; doi:10.1039/b702027a

data_7101981
_publ_section_title
;
 Amido pincer complex of nickel-catalysed Kumada cross-coupling reactions
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   23
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2423
_journal_page_last               2425
_journal_paper_doi               10.1039/b702027a
_journal_year                    2007
_chemical_formula_moiety         'C44 H52 Cl N2 Ni P2 '
_chemical_formula_sum            'C44 H52 Cl N2 Ni P2'
_chemical_formula_weight         765.01
_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'
_cell_angle_alpha                79.579(13)
_cell_angle_beta                 79.548(14)
_cell_angle_gamma                77.064(11)
_cell_formula_units_Z            2
_cell_length_a                   9.7247(4)
_cell_length_b                   12.8570(5)
_cell_length_c                   17.4756(7)
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     2071.64(20)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             810.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8380
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                5690
_reflns_number_total             8380
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b702027a.txt
_cod_data_source_block           '__R60416E'
_cod_original_formula_sum        'C44 H52 Cl N2 Ni P2 '
_cod_database_code               7101981