Spontaneous Si-C bond cleavage in (Triphos(Si))-nickel complexes.
Petuker, Anette; Mebs, Stefan; Schuth, Nils; Gerschel, Philipp; Reback, Matthew L.; Mallick, Bert; van Gastel, Maurice; Haumann, Michael; Apfel, Ulf-Peter; Dalton transactions (Cambridge, England : 2003) 46 (2017) 907–917; doi:10.1039/c6dt04048a

data_7041386
_publ_section_title
;
 Spontaneous Si-C bond cleavage in (Triphos(Si))-nickel complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              907
_journal_page_last               917
_journal_paper_doi               10.1039/c6dt04048a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C47 H48 N3 Ni P3, 2(B F4)'
_chemical_formula_sum            'C47 H48 B2 F8 N3 Ni P3'
_chemical_formula_weight         980.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-01-08
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Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
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2016-06-16 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.315(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7166(5)
_cell_length_b                   12.4767(3)
_cell_length_c                   20.5881(3)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    105.10(14)
_cell_measurement_theta_max      73.8700
_cell_measurement_theta_min      4.1760
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_diffrn_ambient_environment      N~2~
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_diffrn_measurement_details
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  1 omega  -75.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2302   77.0000   30.0000 112

  2 omega  -33.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2302  -57.0000  150.0000 104

  3 omega   24.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4562  -94.0000  150.0000 85

  4 omega   33.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4562 -125.0000  -60.0000 89

  5 omega   78.00  154.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.4562   30.0000   30.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      0.0222863000
_diffrn_orient_matrix_UB_21      -0.0495359000
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_diffrn_orient_matrix_UB_23      0.0202102000
_diffrn_orient_matrix_UB_31      -0.0517915000
_diffrn_orient_matrix_UB_32      -0.0093135000
_diffrn_orient_matrix_UB_33      -0.0733818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13488
_diffrn_reflns_theta_full        74.0470
_diffrn_reflns_theta_max         74.05
_diffrn_reflns_theta_min         4.20
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.2963
_exptl_crystal_description       prism
_exptl_crystal_F_000             2021.9415
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.2717
_refine_diff_density_min         -0.8692
_refine_diff_density_rms         0.0695
_refine_ls_d_res_high            0.8018
_refine_ls_d_res_low             10.5175
_refine_ls_goodness_of_fit_ref   1.0492
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_constraints    85
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7884
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_refine_ls_restrained_S_all      1.0492
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+6.5051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -24
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7193
_reflns_number_total             7884
_reflns_threshold_expression     I>=2u(I)
_publcif_datablock.id            {c4276b52-9cfa-4042-af9b-d9cf70b17d32}
_cod_data_source_file            c6dt04048a2.cif
_cod_data_source_block           AP13
_cod_depositor_comments
'Adding full bibliography for 7041386--7041393.cif.'
_cod_original_cell_volume        5021.99(19)
_cod_database_code               7041386
_chemical_oxdiff_formula         'Ni1 N4 C10 H10 P4 B2 F8'
_reflns_odcompleteness_completeness 81.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'