A Dinuclear Ni(I) System Having a Diradical Ni2N2 Diamond Core Resting State: Synthetic, Structural, Spectroscopic Elucidation, and Reductive Bond Splitting Reactions
Debashis Adhikari; Susanne Mossin; Falguni Basuli; Benjamin R. Dible; Mircea Chipara; Hongjun Fan; John C. Huffman; Karsten Meyer; Daniel J. Mindiola; Inorganic Chemistry 47 (2008) 10479–10490; doi:10.1021/ic801137p

data_4306292
_publ_section_title
;
A Dinuclear Ni(I) System Having a Diradical Ni2N2 Diamond Core Resting
State: Synthetic, Structural, Spectroscopic Elucidation, and Reductive Bond
Splitting Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10479
_journal_page_last               10490
_journal_paper_doi               10.1021/ic801137p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H42 N2 Ni P2'
_chemical_formula_sum            'C26 H42 N2 Ni P2'
_chemical_formula_weight         501.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                81.333(16)
_cell_angle_beta                 86.688(16)
_cell_angle_gamma                73.011(14)
_cell_formula_units_Z            2
_cell_length_a                   10.255(5)
_cell_length_b                   11.072(6)
_cell_length_c                   12.208(7)
_cell_measurement_reflns_used    435
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.39
_cell_volume                     1310.4(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'Reciprocal Net (http://recipnet.org)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
'   0.30 degree frames measured for 10.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3150
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6329
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-AXS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                2388
_reflns_number_total             6329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801137p_si_004.cif
_cod_data_source_block           06132
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1310.5(12)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4306292