Synthesis of Low-Valent Nickel Complexes in Aqueous Media, Mechanistic Insights, and Selected Applications
Morales-Becerril, Illán; Flores-Álamo, Marcos; Tlahuext-Aca, Adrián; Arévalo, Alma; García, Juventino J.; Organometallics 33 (2014) 6796–; doi:10.1021/om500767p

data_4084760
_publ_section_title
;
 Synthesis of Low-Valent Nickel Complexes in Aqueous Media, Mechanistic
 Insights, and Selected Applications
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6796
_journal_paper_doi               10.1021/om500767p
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H39 F3 Ni1 O5 P2 S1'
_chemical_formula_sum            'C18 H39 F3 Ni O5 P2 S'
_chemical_formula_weight         545.2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-02-15T17:23:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.339(4)
_cell_angle_beta                 73.837(4)
_cell_angle_gamma                80.778(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8766(5)
_cell_length_b                   12.4744(4)
_cell_length_c                   12.4891(6)
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9987
_cell_measurement_theta_min      3.3599
_cell_measurement_wavelength     0.71073
_cell_volume                     1288.67(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0246183
_diffrn_orient_matrix_UB_12      -0.0246768
_diffrn_orient_matrix_UB_13      0.0500325
_diffrn_orient_matrix_UB_21      0.0789464
_diffrn_orient_matrix_UB_22      0.0095314
_diffrn_orient_matrix_UB_23      -0.0290521
_diffrn_orient_matrix_UB_31      -0.0127021
_diffrn_orient_matrix_UB_32      0.0522976
_diffrn_orient_matrix_UB_33      0.0164887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15573
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2062
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.0931
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0167P)^2^+4.1865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4537
_reflns_number_total             5081
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500767p_si_002.cif
_cod_data_source_block           SI-2c-imb112b
_cod_depositor_comments
'Adding full bibliography for 4084755--4084760.cif.'
_cod_original_cell_volume        1288.67(10)
_cod_database_code               4084760