Field-Induced Slow Magnetic Relaxation in the Ni(I) Complexes [NiCl(PPh3)2]·C4H8O and [Ni(N(SiMe3)2)(PPh3)2].
Lin, Weiquan; Bodenstein, Tilmann; Mereacre, Valeriu; Fink, Karin; Eichhöfer, Andreas; Inorganic chemistry 55 (2016) 2091–2100; doi:10.1021/acs.inorgchem.5b02497

data_4346983
_publ_section_title
;
 Field-Induced Slow Magnetic Relaxation in the Ni(I) Complexes
 [NiCl(PPh3)2]&#x00B7;C4H8O and [Ni(N(SiMe3)2)(PPh3)2].
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2091
_journal_page_last               2100
_journal_paper_doi               10.1021/acs.inorgchem.5b02497
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C42 H48 N Ni P2 Si2'
_chemical_formula_weight         743.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                98.082(4)
_cell_angle_beta                 91.505(3)
_cell_angle_gamma                106.332(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2652(4)
_cell_length_b                   12.1614(6)
_cell_length_c                   18.5275(8)
_cell_measurement_reflns_used    23925
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.22
_cell_volume                     1978.74(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         2.226
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6968
_reflns_number_total             8377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02497_si_001.cif
_cod_data_source_block           P-1
_cod_database_code               4346983
_shelxl_version_number           2014-3
_shelx_res_checksum              36451
_shelx_hkl_checksum              99766