C-H Activation by a Diselenido Dinickel(II) Complex
Jessica Wallick; Charles G. Riordan; Glenn P. A. Yap; Journal of the American Chemical Society 135 (2013) 14972–14974; doi:10.1021/ja407995r

data_4120924
_publ_section_title
;
 C-H Activation by a Diselenido Dinickel(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14972
_journal_page_last               14974
_journal_paper_doi               10.1021/ja407995r
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C28 H62 F12 N10 Ni2 P2 Se2'
_chemical_formula_weight         1104.15
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.304(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.986(6)
_cell_length_b                   12.700(6)
_cell_length_c                   14.465(8)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.39
_cell_volume                     2113.3(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1925
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.934
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+8.3947P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1864
_reflns_number_total             1925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja407995r_si_001.cif
_cod_data_source_block           char356b
_cod_original_cell_volume        2113.4(19)
_cod_database_code               4120924
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-2
_shelx_res_checksum              16263