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_4084756
_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_formula_moiety         'C28 H65 Ni O P4, F6 P, H2 O'
_chemical_formula_sum            'C28 H67 F6 Ni O2 P5'
_chemical_formula_weight         763.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-07-16T14:14:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.855(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.801(3)
_cell_length_b                   9.0364(9)
_cell_length_c                   33.051(2)
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      67.9799
_cell_measurement_theta_min      3.3529
_cell_volume                     7803.8(13)
_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
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0555407
_diffrn_orient_matrix_UB_12      -0.0001423
_diffrn_orient_matrix_UB_13      -0.025661
_diffrn_orient_matrix_UB_21      0.0196898
_diffrn_orient_matrix_UB_22      -0.0158624
_diffrn_orient_matrix_UB_23      -0.0401991
_diffrn_orient_matrix_UB_31      -0.0019175
_diffrn_orient_matrix_UB_32      -0.1696563
_diffrn_orient_matrix_UB_33      0.0037515
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.2231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.094
_diffrn_reflns_theta_min         3.853
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.841
_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    1.299
_exptl_crystal_description       lamina
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.4794
_exptl_crystal_size_mid          0.2125
_exptl_crystal_size_min          0.0309
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+1.8214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                4561
_reflns_number_total             7104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500767p_si_002.cif
_cod_data_source_block           3b-imb-090d5
_cod_depositor_comments
'Adding full bibliography for 4084755--4084760.cif.'
_cod_original_cell_volume        7803.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084756