“Chiral-at-Metal” Hemilabile Nickel Complexes with a Latent d10-ML2Configuration: Receiving Substrates with Open Arms
Linden, Anthony; Llovera, Ligia; Herrera, Julio; Dorta, Reto; Agrifoglio, Giuseppe; Dorta, Romano; Organometallics 31 (2012) 6162–; doi:10.1021/om300484z

data_4079097
_publ_section_title
;
 &#x201C;Chiral-at-Metal&#x201D; Hemilabile Nickel Complexes with a Latent
 d10-ML2Configuration: Receiving Substrates with Open Arms
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6162
_journal_paper_doi               10.1021/om300484z
_journal_volume                  31
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C63 H54 N4 Ni O2 P2, 1.33(C2 H3 N)'
_chemical_formula_sum            'C64.67 H58 N5.33 Ni O2 P2'
_chemical_formula_weight         1062.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             14-Sep-2011
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4392(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.73863(10)
_cell_length_b                   11.70932(11)
_cell_length_c                   58.7106(5)
_cell_measurement_reflns_used    34163
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      27.4472
_cell_measurement_theta_min      1.9825
_cell_volume                     8062.54(12)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.35.15 (Agilent Technologies, 2011)'
_computing_data_collection
'CrysAlisPro, Version 1.171.35.15 (Agilent Technologies, 2011)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.35.15 (Agilent Technologies, 2011)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            81234
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.15 (Agilent Technologies, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.034(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2089
_refine_ls_number_reflns         33051
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+16.5362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                31815
_reflns_number_total             33051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om300484z_si_001.cif
_cod_data_source_block           2b
_cod_database_code               4079097