Semi-bridging σ-silyls as Z-type ligands.
Frogley, Benjamin J.; Hill, Anthony F.; Sharma, Manab; Sinha, Arup; Ward, Jas S.; Chemical communications (Cambridge, England) 56 (2020) 3532–3535; doi:10.1039/c9cc07763d

data_7126332
_publ_section_title
;
 Semi-bridging \s-silyls as Z-type ligands.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3532
_journal_page_last               3535
_journal_paper_doi               10.1039/c9cc07763d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C76 H66 N4 Ni2 P4 Si2, 1.5(C6 H6)'
_chemical_formula_sum            'C85 H75 N4 Ni2 P4 Si2'
_chemical_formula_weight         1450.06
_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_date             2016-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-11-15 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                81.1890(12)
_cell_angle_beta                 77.4286(16)
_cell_angle_gamma                73.2272(17)
_cell_formula_units_Z            2
_cell_length_a                   12.6509(3)
_cell_length_b                   16.9249(6)
_cell_length_c                   17.6665(6)
_cell_measurement_reflns_used    28791
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.55
_cell_volume                     3518.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            12476
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12476
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0426P)^2^+2.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9240
_reflns_number_total             12476
_reflns_threshold_expression     'I > 2\s(I)'
_oxford_structure_analysis_title 'AS1-106 At 15:39 on 17/ 9'
_cod_data_source_file            c9cc07763d2.cif
_cod_data_source_block           AS1-106_Ni2
_cod_database_code               7126332
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C303-C302
 1.4 with sigma of 0.005
 C301-C302
 1.4 with sigma of 0.005
 C301_$1-C303
 1.4 with sigma of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C120(H12A,H12B), C213(H21A,H21B), C220(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C115(H115), C116(H116),
 C117(H117), C118(H118), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C215(H215), C216(H216), C217(H217),
 C218(H218), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C228(H228), C229(H229), C230(H230), C231(H231), C232(H232), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C1(H1), C2(H2), C3(H3), C4(H4),
  C5(H5), C6(H6), C301(H301), C302(H302), C303(H303)
;
_olex2_submission_special_instructions 'No special instructions were received'