Electrocatalytic Proton Reduction by Dimeric Nickel Complex of a Sterically Demanding Pincer-type NS2 Aminobis(thiophenolate) Ligand.
Mondragón, Alexander; Flores-Alamo, Marcos; Martínez-Alanis, Paulina R; Aullón, Gabriel; Ugalde-Saldívar, Víctor M; Castillo, Ivan; Inorganic chemistry 54 (2015) 619–627; doi:10.1021/ic502547y

data_4342007
_publ_section_title
;
 Electrocatalytic Proton Reduction by Dimeric Nickel Complex of a
 Sterically Demanding Pincer-type NS2 Aminobis(thiophenolate) Ligand.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              619
_journal_page_last               627
_journal_paper_doi               10.1021/ic502547y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H26 Ni1 O12 S2'
_chemical_formula_sum            'C14 H26 Ni O12 S2'
_chemical_formula_weight         509.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
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_audit_creation_date             2014-09-10T10:06:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.258(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8830(6)
_cell_length_b                   6.2815(5)
_cell_length_c                   24.850(2)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9981
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_cell_volume                     1074.14(15)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Oct 27 2011,15:02:11)
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_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-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0129388
_diffrn_orient_matrix_UB_12      -0.0956973
_diffrn_orient_matrix_UB_13      0.0148237
_diffrn_orient_matrix_UB_21      0.0015207
_diffrn_orient_matrix_UB_22      0.0589603
_diffrn_orient_matrix_UB_23      0.0243411
_diffrn_orient_matrix_UB_31      -0.1022272
_diffrn_orient_matrix_UB_32      -0.011279
_diffrn_orient_matrix_UB_33      0.0015907
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4223
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         3.635
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   analytical
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        CrysAlisPro, Agilent Technologies,
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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-green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3639
_exptl_crystal_size_mid          0.0622
_exptl_crystal_size_min          0.0431
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+1.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1603
_reflns_number_total             2126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502547y_si_003.cif
_cod_data_source_block           Ni(p-tol-SO3)2-amd-170b
_cod_depositor_comments
'Adding full bibliography for 4342003--4342007.cif.'
_cod_original_cell_volume        1074.17(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342007