#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:57:36 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/76/4087615.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_4087615
loop_
_publ_author_name
'Mou, Zehuai'
'Xie, Hongyan'
'Wang, Meiyan'
'Liu, Na'
'Yao, Changguang'
'Li, Lei'
'Liu, Jingyao'
'Li, Shihui'
'Cui, Dongmei'
_publ_section_title
;
 Mononuclear Heteroscorpionate Zwitterionic Zinc Terminal Hydride:
 Synthesis, Reactivity, and Catalysis for Hydrosilylation of Aldehydes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3944
_journal_paper_doi               10.1021/acs.organomet.5b00413
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C35 H36 N5 P Zn'
_chemical_formula_weight         623.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.1660(10)
_cell_angle_beta                 102.4870(10)
_cell_angle_gamma                93.9390(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8632(6)
_cell_length_b                   10.2659(7)
_cell_length_c                   18.2859(12)
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.31
_cell_volume                     1599.45(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      185(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8649
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0486
_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)+(0.0728P)²+1.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                4980
_reflns_number_total             6132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00413_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               4087615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.3729(5) 0.8058(4) 0.4278(3) 0.0502(11) Uani 1 1 d .
H1A H 0.4147 0.8723 0.4036 0.075 Uiso 1 1 calc R
H1B H 0.3735 0.8427 0.4791 0.075 Uiso 1 1 calc R
H1C H 0.2682 0.7753 0.4006 0.075 Uiso 1 1 calc R
C2 C 0.4690(4) 0.6933(4) 0.4277(2) 0.0335(8) Uani 1 1 d .
C3 C 0.6054(4) 0.6735(4) 0.4761(2) 0.0393(9) Uani 1 1 d .
H3 H 0.6596 0.7314 0.5190 0.047 Uiso 1 1 calc R
C4 C 0.6463(4) 0.5517(4) 0.44891(19) 0.0311(8) Uani 1 1 d .
C5 C 0.7840(4) 0.4829(4) 0.4798(2) 0.0428(10) Uani 1 1 d .
H5A H 0.7504 0.4079 0.5003 0.064 Uiso 1 1 calc R
H5B H 0.8556 0.5429 0.5190 0.064 Uiso 1 1 calc R
H5C H 0.8343 0.4536 0.4397 0.064 Uiso 1 1 calc R
C6 C -0.0439(5) 0.5425(4) 0.3090(2) 0.0460(10) Uani 1 1 d .
H6A H 0.0060 0.6164 0.3468 0.069 Uiso 1 1 calc R
H6B H -0.1459 0.5189 0.3161 0.069 Uiso 1 1 calc R
H6C H -0.0521 0.5660 0.2595 0.069 Uiso 1 1 calc R
C7 C 0.0502(4) 0.4272(4) 0.3164(2) 0.0338(8) Uani 1 1 d .
C8 C 0.0070(4) 0.2975(4) 0.3198(2) 0.0398(9) Uani 1 1 d .
H8 H -0.0917 0.2608 0.3202 0.048 Uiso 1 1 calc R
C9 C 0.1385(4) 0.2324(4) 0.3225(2) 0.0348(8) Uani 1 1 d .
C10 C 0.1606(5) 0.0893(4) 0.3259(3) 0.0510(11) Uani 1 1 d .
H10A H 0.2672 0.0757 0.3271 0.076 Uiso 1 1 calc R
H10B H 0.0948 0.0351 0.2819 0.076 Uiso 1 1 calc R
H10C H 0.1340 0.0658 0.3708 0.076 Uiso 1 1 calc R
C11 C 0.3017(4) 0.5513(3) 0.30964(18) 0.0255(7) Uani 1 1 d .
C12 C 0.4689(4) 0.6743(3) 0.21761(18) 0.0254(7) Uani 1 1 d .
C13 C 0.4203(5) 0.7985(3) 0.2363(2) 0.0364(8) Uani 1 1 d .
H13 H 0.3234 0.8048 0.2476 0.044 Uiso 1 1 calc R
C14 C 0.5150(5) 0.9125(4) 0.2381(3) 0.0456(10) Uani 1 1 d .
H14 H 0.4814 0.9951 0.2499 0.055 Uiso 1 1 calc R
C15 C 0.6598(5) 0.9027(4) 0.2223(2) 0.0443(10) Uani 1 1 d .
H15 H 0.7242 0.9790 0.2240 0.053 Uiso 1 1 calc R
C16 C 0.7089(5) 0.7809(4) 0.2041(2) 0.0384(9) Uani 1 1 d .
H16 H 0.8062 0.7748 0.1932 0.046 Uiso 1 1 calc R
C17 C 0.6133(4) 0.6665(3) 0.20186(19) 0.0298(8) Uani 1 1 d .
H17 H 0.6472 0.5841 0.1897 0.036 Uiso 1 1 calc R
C18 C 0.1685(4) 0.5032(3) 0.15385(18) 0.0254(7) Uani 1 1 d .
C19 C 0.0882(4) 0.3763(4) 0.1377(2) 0.0334(8) Uani 1 1 d .
H19 H 0.1364 0.3060 0.1561 0.040 Uiso 1 1 calc R
C20 C -0.0626(4) 0.3556(4) 0.0946(2) 0.0425(10) Uani 1 1 d .
H20 H -0.1165 0.2716 0.0847 0.051 Uiso 1 1 calc R
C21 C -0.1330(4) 0.4586(5) 0.0663(2) 0.0444(10) Uani 1 1 d .
H21 H -0.2347 0.4442 0.0376 0.053 Uiso 1 1 calc R
C22 C -0.0543(4) 0.5829(4) 0.0800(2) 0.0421(10) Uani 1 1 d .
H22 H -0.1028 0.6520 0.0603 0.050 Uiso 1 1 calc R
C23 C 0.0979(4) 0.6062(4) 0.1233(2) 0.0342(8) Uani 1 1 d .
H23 H 0.1517 0.6899 0.1317 0.041 Uiso 1 1 calc R
C24 C 0.4775(4) 0.3363(3) 0.14274(19) 0.0252(7) Uani 1 1 d .
C25 C 0.4328(4) 0.3841(3) 0.07397(19) 0.0295(7) Uani 1 1 d .
H25 H 0.3839 0.4614 0.0731 0.035 Uiso 1 1 calc R
C26 C 0.4602(4) 0.3186(4) 0.0075(2) 0.0346(8) Uani 1 1 d .
H26 H 0.4287 0.3523 -0.0374 0.042 Uiso 1 1 calc R
C27 C 0.5334(4) 0.2041(4) 0.0063(2) 0.0389(9) Uani 1 1 d .
H27 H 0.5514 0.1604 -0.0386 0.047 Uiso 1 1 calc R
C28 C 0.5791(4) 0.1564(4) 0.0734(2) 0.0387(9) Uani 1 1 d .
H28 H 0.6295 0.0799 0.0737 0.046 Uiso 1 1 calc R
C29 C 0.5512(4) 0.2203(3) 0.1407(2) 0.0307(8) Uani 1 1 d .
H29 H 0.5822 0.1853 0.1851 0.037 Uiso 1 1 calc R
C30 C 0.8874(7) 1.0516(7) 0.4517(4) 0.0755(17) Uani 1 1 d .
H30 H 0.8103 1.0864 0.4194 0.091 Uiso 1 1 calc R
C31 C 0.8897(7) 0.9167(7) 0.4462(4) 0.0778(17) Uani 1 1 d .
H31 H 0.8157 0.8602 0.4094 0.093 Uiso 1 1 calc R
C32 C 1.0019(8) 0.8658(5) 0.4954(4) 0.0755(17) Uani 1 1 d .
H32 H 1.0024 0.7747 0.4925 0.091 Uiso 1 1 calc R
C33 C 0.0714(15) -0.0062(11) 0.0789(4) 0.132(4) Uani 1 1 d D
H33 H 0.1195 -0.0093 0.1290 0.159 Uiso 1 1 calc R
C34 C 0.1451(7) 0.0486(7) 0.0292(7) 0.106(3) Uani 1 1 d D
H34 H 0.2478 0.0840 0.0483 0.127 Uiso 1 1 calc R
C35 C 0.0814(15) 0.0559(7) -0.0461(7) 0.122(3) Uani 1 1 d D
H35 H 0.1414 0.0944 -0.0748 0.146 Uiso 1 1 calc R
H1 H 0.595(5) 0.206(4) 0.330(2) 0.056(13) Uiso 1 1 d .
N1 N 0.4334(3) 0.5846(3) 0.37284(15) 0.0283(6) Uani 1 1 d .
N2 N 0.5448(3) 0.4971(3) 0.38571(15) 0.0269(6) Uani 1 1 d .
N3 N 0.2030(3) 0.4386(3) 0.31779(15) 0.0270(6) Uani 1 1 d .
N4 N 0.2599(3) 0.3167(3) 0.32086(16) 0.0282(6) Uani 1 1 d .
N5 N 0.4485(3) 0.3961(3) 0.21201(15) 0.0252(6) Uani 1 1 d .
P1 P 0.35325(9) 0.52465(8) 0.22193(5) 0.0227(2) Uani 1 1 d .
Zn1 Zn 0.49223(4) 0.32010(4) 0.31178(2) 0.02764(14) 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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 106.1(3) . .
N1 C2 C1 122.5(3) . .
C3 C2 C1 131.4(4) . .
C4 C3 C2 107.2(3) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
N2 C4 C3 110.3(3) . .
N2 C4 C5 120.5(3) . .
C3 C4 C5 129.2(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 107.5(3) . .
N3 C7 C6 121.6(3) . .
C8 C7 C6 130.8(4) . .
C7 C8 C9 106.6(3) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
N4 C9 C8 110.3(3) . .
N4 C9 C10 119.5(3) . .
C8 C9 C10 130.2(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 N3 111.7(3) . .
N1 C11 P1 113.1(2) . .
N3 C11 P1 110.3(2) . .
C17 C12 C13 119.0(3) . .
C17 C12 P1 119.6(3) . .
C13 C12 P1 121.1(3) . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.6(4) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C16 C15 C14 120.3(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.0(4) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 120.5(3) . .
C12 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C23 C18 C19 119.5(3) . .
C23 C18 P1 123.9(3) . .
C19 C18 P1 116.4(2) . .
C20 C19 C18 120.0(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.2(4) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.5(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 120.4(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C18 C23 C22 119.4(4) . .
C18 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C29 C24 C25 116.9(3) . .
C29 C24 N5 119.1(3) . .
C25 C24 N5 124.0(3) . .
C26 C25 C24 121.2(3) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 121.3(4) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 118.3(3) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C27 C28 C29 121.2(3) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C28 C29 C24 121.1(3) . .
C28 C29 H29 119.4 . .
C24 C29 H29 119.4 . .
C32 C30 C31 120.1(6) 2_776 .
C32 C30 H30 120.0 2_776 .
C31 C30 H30 120.0 . .
C32 C31 C30 119.6(6) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C30 C32 C31 120.3(5) 2_776 .
C30 C32 H32 119.9 2_776 .
C31 C32 H32 119.9 . .
C34 C33 C35 113.0(7) . 2
C34 C33 H33 123.5 . .
C35 C33 H33 123.5 2 .
C35 C34 C33 126.7(6) . .
C35 C34 H34 116.7 . .
C33 C34 H34 116.7 . .
C34 C35 C33 120.3(7) . 2
C34 C35 H35 119.8 . .
C33 C35 H35 119.8 2 .
C2 N1 N2 110.2(3) . .
C2 N1 C11 129.7(3) . .
N2 N1 C11 120.0(3) . .
C4 N2 N1 106.2(3) . .
C4 N2 Zn1 139.6(2) . .
N1 N2 Zn1 113.70(19) . .
C7 N3 N4 109.9(3) . .
C7 N3 C11 129.5(3) . .
N4 N3 C11 120.3(3) . .
C9 N4 N3 105.7(3) . .
C9 N4 Zn1 141.3(3) . .
N3 N4 Zn1 112.7(2) . .
C24 N5 P1 124.7(2) . .
C24 N5 Zn1 125.4(2) . .
P1 N5 Zn1 109.43(14) . .
N5 P1 C11 112.71(15) . .
N5 P1 C12 111.27(15) . .
C11 P1 C12 105.68(16) . .
N5 P1 C18 111.53(15) . .
C11 P1 C18 103.53(15) . .
C12 P1 C18 111.76(15) . .
N5 Zn1 N2 97.96(11) . .
N5 Zn1 N4 93.30(11) . .
N2 Zn1 N4 89.89(11) . .
N5 Zn1 H1 126.6(16) . .
N2 Zn1 H1 117.5(16) . .
N4 Zn1 H1 123.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.481(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.359(4) .
C2 C3 1.381(5) .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 N2 1.325(4) .
C4 C5 1.497(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.499(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N3 1.346(4) .
C7 C8 1.374(5) .
C8 C9 1.378(5) .
C8 H8 0.9300 .
C9 N4 1.341(5) .
C9 C10 1.504(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N1 1.437(4) .
C11 N3 1.447(4) .
C11 P1 1.751(3) .
C12 C17 1.377(5) .
C12 C13 1.394(5) .
C12 P1 1.808(3) .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 C15 1.382(6) .
C14 H14 0.9300 .
C15 C16 1.373(6) .
C15 H15 0.9300 .
C16 C17 1.391(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.388(5) .
C18 C19 1.402(5) .
C18 P1 1.809(3) .
C19 C20 1.383(5) .
C19 H19 0.9300 .
C20 C21 1.372(6) .
C20 H20 0.9300 .
C21 C22 1.375(6) .
C21 H21 0.9300 .
C22 C23 1.394(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C29 1.397(5) .
C24 C25 1.402(5) .
C24 N5 1.410(4) .
C25 C26 1.381(5) .
C25 H25 0.9300 .
C26 C27 1.381(5) .
C26 H26 0.9300 .
C27 C28 1.375(6) .
C27 H27 0.9300 .
C28 C29 1.389(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C32 1.364(9) 2_776
C30 C31 1.376(8) .
C30 H30 0.9300 .
C31 C32 1.374(8) .
C31 H31 0.9300 .
C32 C30 1.364(9) 2_776
C32 H32 0.9300 .
C33 C34 1.386(2) .
C33 C35 1.386(2) 2
C33 H33 0.9300 .
C34 C35 1.384(2) .
C34 H34 0.9300 .
C35 C33 1.386(2) 2
C35 H35 0.9300 .
N1 N2 1.385(4) .
N2 Zn1 2.064(3) .
N3 N4 1.385(4) .
N4 Zn1 2.100(3) .
N5 P1 1.624(3) .
N5 Zn1 2.056(3) .
Zn1 H1 1.57(4) .
