#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:28:27 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/94/4089402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4089402
loop_
_publ_author_name
'Wu, Siquan'
'Li, Xiaoyan'
'Xiong, Zichang'
'Xu, Wengang'
'Lu, Yunqiang'
'Sun, Hongjian'
_publ_section_title
;
 Synthesis and Reactivity of Silyl Iron, Cobalt, and Nickel Complexes
 Bearing a [PSiP]-Pincer Ligand via Si--H Bond Activation
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3227
_journal_paper_doi               10.1021/om400047j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C40 H40 I Ni P3 Si'
_chemical_formula_sum            'C40 H40 I Ni P3 Si'
_chemical_formula_weight         827.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.963(3)
_cell_length_b                   15.194(3)
_cell_length_c                   18.985(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4302.1(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20691
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.054
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1151P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                5036
_reflns_number_total             7492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400047j_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4089402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8972(4) 0.6909(4) 0.7911(3) 0.0391(14) Uani 1 1 d .
C2 C 0.8853(6) 0.6230(5) 0.8379(4) 0.061(2) Uani 1 1 d .
H2 H 0.8715 0.5672 0.8200 0.073 Uiso 1 1 calc R
C3 C 0.8929(6) 0.6346(5) 0.9094(4) 0.065(2) Uani 1 1 d .
H3 H 0.8858 0.5869 0.9392 0.078 Uiso 1 1 calc R
C4 C 0.9106(5) 0.7140(6) 0.9365(4) 0.068(2) Uani 1 1 d .
H4 H 0.9168 0.7215 0.9852 0.082 Uiso 1 1 calc R
C5 C 0.9198(7) 0.7860(6) 0.8925(4) 0.093(3) Uani 1 1 d .
H5 H 0.9292 0.8420 0.9114 0.112 Uiso 1 1 calc R
C6 C 0.9148(6) 0.7730(5) 0.8196(4) 0.078(2) Uani 1 1 d .
H6 H 0.9234 0.8204 0.7899 0.093 Uiso 1 1 calc R
C7 C 0.9845(4) 0.6114(4) 0.6777(3) 0.0419(14) Uani 1 1 d .
C8 C 1.0441(5) 0.5746(6) 0.7285(4) 0.073(2) Uani 1 1 d .
H8 H 1.0345 0.5818 0.7760 0.088 Uiso 1 1 calc R
C9 C 1.1172(6) 0.5277(8) 0.7109(5) 0.106(4) Uani 1 1 d .
H9 H 1.1559 0.5020 0.7459 0.127 Uiso 1 1 calc R
C10 C 1.1327(6) 0.5190(7) 0.6406(6) 0.090(3) Uani 1 1 d .
H10 H 1.1835 0.4893 0.6282 0.108 Uiso 1 1 calc R
C11 C 1.0740(5) 0.5536(6) 0.5889(4) 0.068(2) Uani 1 1 d .
H11 H 1.0834 0.5462 0.5414 0.081 Uiso 1 1 calc R
C12 C 1.0012(5) 0.5994(5) 0.6083(4) 0.0568(18) Uani 1 1 d .
H12 H 0.9616 0.6234 0.5732 0.068 Uiso 1 1 calc R
C13 C 0.9008(4) 0.7759(4) 0.6572(3) 0.0385(14) Uani 1 1 d .
C14 C 0.9847(4) 0.8146(5) 0.6528(3) 0.0511(16) Uani 1 1 d .
H14 H 1.0365 0.7855 0.6701 0.061 Uiso 1 1 calc R
C15 C 0.9894(5) 0.8961(5) 0.6225(4) 0.0534(18) Uani 1 1 d .
H15 H 1.0448 0.9234 0.6211 0.064 Uiso 1 1 calc R
C16 C 0.9151(6) 0.9371(5) 0.5948(4) 0.0593(19) Uani 1 1 d .
H16 H 0.9198 0.9919 0.5736 0.071 Uiso 1 1 calc R
C17 C 0.8330(5) 0.8989(4) 0.5978(4) 0.0515(17) Uani 1 1 d .
H17 H 0.7820 0.9287 0.5793 0.062 Uiso 1 1 calc R
C18 C 0.8242(4) 0.8165(4) 0.6279(3) 0.0408(14) Uani 1 1 d .
C19 C 0.6331(5) 0.7930(5) 0.5657(4) 0.063(2) Uani 1 1 d .
H19A H 0.6512 0.7724 0.5213 0.095 Uiso 1 1 calc R
H19B H 0.6299 0.8561 0.5652 0.095 Uiso 1 1 calc R
H19C H 0.5753 0.7692 0.5734 0.095 Uiso 1 1 calc R
C20 C 0.6726(4) 0.7989(4) 0.7229(3) 0.0413(14) Uani 1 1 d .
C21 C 0.6332(4) 0.7351(4) 0.7628(3) 0.0421(14) Uani 1 1 d .
C22 C 0.5978(5) 0.7555(5) 0.8259(4) 0.0584(18) Uani 1 1 d .
H22 H 0.5708 0.7119 0.8513 0.070 Uiso 1 1 calc R
C23 C 0.6025(5) 0.8403(6) 0.8511(4) 0.065(2) Uani 1 1 d .
H23 H 0.5793 0.8546 0.8936 0.078 Uiso 1 1 calc R
C24 C 0.6417(5) 0.9036(6) 0.8124(5) 0.073(3) Uani 1 1 d .
H24 H 0.6455 0.9611 0.8292 0.087 Uiso 1 1 calc R
C25 C 0.6760(4) 0.8835(4) 0.7485(4) 0.0566(19) Uani 1 1 d .
H25 H 0.7016 0.9277 0.7229 0.068 Uiso 1 1 calc R
C26 C 0.6643(5) 0.5582(5) 0.8564(4) 0.0606(19) Uani 1 1 d .
H26 H 0.7017 0.6063 0.8661 0.073 Uiso 1 1 calc R
C27 C 0.6151(4) 0.5509(4) 0.7910(3) 0.0464(15) Uani 1 1 d .
C28 C 0.5586(5) 0.4794(5) 0.7797(4) 0.0625(19) Uani 1 1 d .
H28 H 0.5238 0.4730 0.7371 0.075 Uiso 1 1 calc R
C29 C 0.5544(6) 0.4152(6) 0.8347(6) 0.088(3) Uani 1 1 d .
H29 H 0.5161 0.3673 0.8272 0.105 Uiso 1 1 calc R
C30 C 0.6011(8) 0.4214(7) 0.8932(6) 0.094(3) Uani 1 1 d .
H30 H 0.5978 0.3776 0.9271 0.113 Uiso 1 1 calc R
C31 C 0.6571(7) 0.4928(8) 0.9069(5) 0.091(3) Uani 1 1 d .
H31 H 0.6902 0.4972 0.9504 0.110 Uiso 1 1 calc R
C32 C 0.5236(4) 0.6259(4) 0.6707(3) 0.0464(15) Uani 1 1 d .
C33 C 0.4484(5) 0.6631(5) 0.6953(4) 0.066(2) Uani 1 1 d .
H33 H 0.4520 0.6900 0.7395 0.079 Uiso 1 1 calc R
C34 C 0.3673(5) 0.6607(6) 0.6545(5) 0.076(2) Uani 1 1 d .
H34 H 0.3169 0.6864 0.6714 0.091 Uiso 1 1 calc R
C35 C 0.3608(6) 0.6213(6) 0.5905(5) 0.074(2) Uani 1 1 d .
H35 H 0.3058 0.6194 0.5639 0.089 Uiso 1 1 calc R
C36 C 0.4347(5) 0.5843(6) 0.5647(5) 0.072(2) Uani 1 1 d .
H36 H 0.4304 0.5574 0.5205 0.087 Uiso 1 1 calc R
C37 C 0.5152(5) 0.5870(5) 0.6044(4) 0.0571(18) Uani 1 1 d .
H37 H 0.5655 0.5621 0.5865 0.068 Uiso 1 1 calc R
C38 C 0.7901(7) 0.4126(5) 0.7562(5) 0.079(3) Uani 1 1 d .
H38A H 0.7907 0.3500 0.7491 0.118 Uiso 1 1 calc R
H38B H 0.7426 0.4278 0.7850 0.118 Uiso 1 1 calc R
H38C H 0.8465 0.4309 0.7793 0.118 Uiso 1 1 calc R
C39 C 0.6805(6) 0.4010(5) 0.6331(5) 0.073(2) Uani 1 1 d .
H39A H 0.6262 0.4166 0.6537 0.110 Uiso 1 1 calc R
H39B H 0.6929 0.3396 0.6413 0.110 Uiso 1 1 calc R
H39C H 0.6737 0.4121 0.5832 0.110 Uiso 1 1 calc R
C40 C 0.8654(6) 0.4198(5) 0.6291(5) 0.077(2) Uani 1 1 d .
H40A H 0.8611 0.4384 0.5806 0.115 Uiso 1 1 calc R
H40B H 0.8628 0.3568 0.6312 0.115 Uiso 1 1 calc R
H40C H 0.9211 0.4399 0.6522 0.115 Uiso 1 1 calc R
I1 I 0.75121(3) 0.59884(3) 0.52445(2) 0.0568(2) Uani 1 1 d .
Ni1 Ni 0.75013(5) 0.61242(5) 0.66239(4) 0.0349(2) Uani 1 1 d .
P1 P 0.63212(10) 0.62709(10) 0.72056(8) 0.0381(4) Uani 1 1 d .
P2 P 0.88204(10) 0.66921(10) 0.69741(8) 0.0356(4) Uani 1 1 d .
P3 P 0.77267(12) 0.46622(11) 0.67307(10) 0.0496(4) Uani 1 1 d .
Si1 Si 0.71613(11) 0.75691(11) 0.63802(9) 0.0402(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 C1 C2 117.0(6)
C6 C1 P2 123.9(5)
C2 C1 P2 119.0(5)
C3 C2 C1 122.6(6)
C4 C3 C2 120.0(7)
C3 C4 C5 120.6(7)
C4 C5 C6 119.0(7)
C1 C6 C5 120.8(7)
C12 C7 C8 117.4(6)
C12 C7 P2 118.7(5)
C8 C7 P2 123.9(5)
C9 C8 C7 121.7(8)
C8 C9 C10 119.1(8)
C11 C10 C9 120.5(7)
C12 C11 C10 118.8(8)
C11 C12 C7 122.5(7)
C18 C13 C14 120.7(6)
C18 C13 P2 114.6(4)
C14 C13 P2 124.7(5)
C15 C14 C13 118.9(6)
C16 C15 C14 121.0(7)
C15 C16 C17 120.4(7)
C16 C17 C18 121.1(7)
C13 C18 C17 117.8(6)
C13 C18 Si1 116.0(4)
C17 C18 Si1 126.1(5)
C25 C20 C21 117.7(6)
C25 C20 Si1 127.6(5)
C21 C20 Si1 114.7(4)
C22 C21 C20 121.6(6)
C22 C21 P1 126.2(5)
C20 C21 P1 112.1(4)
C23 C22 C21 119.9(7)
C24 C23 C22 119.0(7)
C23 C24 C25 121.2(7)
C20 C25 C24 120.7(7)
C31 C26 C27 119.4(8)
C28 C27 C26 118.2(6)
C28 C27 P1 120.7(5)
C26 C27 P1 120.9(5)
C27 C28 C29 118.9(8)
C30 C29 C28 122.3(9)
C29 C30 C31 120.4(9)
C30 C31 C26 120.7(8)
C33 C32 C37 117.8(6)
C33 C32 P1 122.8(5)
C37 C32 P1 119.3(5)
C32 C33 C34 120.2(8)
C35 C34 C33 120.7(8)
C34 C35 C36 120.1(7)
C35 C36 C37 119.5(8)
C36 C37 C32 121.6(7)
P1 Ni1 P2 123.48(6)
P1 Ni1 P3 100.23(7)
P2 Ni1 P3 103.57(7)
P1 Ni1 Si1 80.08(6)
P2 Ni1 Si1 82.23(6)
P3 Ni1 Si1 172.48(7)
P1 Ni1 I1 125.90(6)
P2 Ni1 I1 104.68(5)
P3 Ni1 I1 89.96(5)
Si1 Ni1 I1 83.87(5)
C27 P1 C32 101.9(3)
C27 P1 C21 104.4(3)
C32 P1 C21 102.4(3)
C27 P1 Ni1 118.8(2)
C32 P1 Ni1 117.7(2)
C21 P1 Ni1 109.7(2)
C1 P2 C13 103.8(3)
C1 P2 C7 104.3(3)
C13 P2 C7 100.5(3)
C1 P2 Ni1 114.0(2)
C13 P2 Ni1 112.7(2)
C7 P2 Ni1 119.6(2)
C38 P3 C39 99.9(4)
C38 P3 C40 99.7(4)
C39 P3 C40 100.3(4)
C38 P3 Ni1 122.9(3)
C39 P3 Ni1 113.5(3)
C40 P3 Ni1 117.1(3)
C19 Si1 C18 108.2(3)
C19 Si1 C20 105.8(3)
C18 Si1 C20 106.4(3)
C19 Si1 Ni1 123.8(3)
C18 Si1 Ni1 107.7(2)
C20 Si1 Ni1 103.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.377(9)
C1 C2 1.383(9)
C1 P2 1.806(6)
C2 C3 1.364(9)
C3 C4 1.330(11)
C4 C5 1.389(11)
C5 C6 1.393(10)
C7 C12 1.374(9)
C7 C8 1.378(9)
C7 P2 1.831(6)
C8 C9 1.369(11)
C9 C10 1.380(13)
C10 C11 1.368(12)
C11 C12 1.368(10)
C13 C18 1.378(8)
C13 C14 1.395(8)
C13 P2 1.823(6)
C14 C15 1.369(9)
C15 C16 1.343(10)
C16 C17 1.365(10)
C17 C18 1.387(9)
C18 Si1 1.877(6)
C19 Si1 1.858(6)
C20 C25 1.374(9)
C20 C21 1.391(9)
C20 Si1 1.897(6)
C21 C22 1.384(9)
C21 P1 1.826(6)
C22 C23 1.374(11)
C23 C24 1.371(12)
C24 C25 1.388(11)
C26 C31 1.391(11)
C26 C27 1.397(9)
C27 C28 1.383(9)
C27 P1 1.802(6)
C28 C29 1.434(11)
C29 C30 1.267(13)
C30 C31 1.383(14)
C32 C33 1.375(9)
C32 C37 1.387(9)
C32 P1 1.812(6)
C33 C34 1.386(10)
C34 C35 1.352(12)
C35 C36 1.366(12)
C36 C37 1.369(10)
C38 P3 1.776(8)
C39 P3 1.814(7)
C40 P3 1.818(8)
I1 Ni1 2.6282(10)
Ni1 P1 2.1685(18)
Ni1 P2 2.2069(17)
Ni1 P3 2.2535(19)
Ni1 Si1 2.2923(19)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 427 130 ' '
2 0.500 1.000 0.500 427 130 ' '
