#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:07:37 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126763.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_7126763
loop_
_publ_author_name
'Li, Bin'
'Wölper, Christoph'
'Huse, Kevin'
'Schulz, Stephan'
_publ_section_title
;
 Intermediate snapshot on the insertion reaction of isocyanates into the
 Zn-Cp* bond of dizincocene Cp*₂Zn₂.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8643
_journal_page_last               8646
_journal_paper_doi               10.1039/d0cc03831h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C25 H39 N O Zn2'
_chemical_formula_weight         500.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.467(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0241(10)
_cell_length_b                   12.0224(13)
_cell_length_c                   12.0743(13)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.21
_cell_measurement_theta_min      2.47
_cell_volume                     1227.3(2)
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.376
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0241
_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/[σ²(Fo²)+(0.0303P)²+0.3818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6262
_reflns_number_total             7688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03831h2.cif
_cod_data_source_block           lb_070m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126762--7126763.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7126763
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.673
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09559(2) 0.250000 0.00863(2) 0.01602(3) Uani 1 2 d S T P . .
Zn2 Zn 0.03564(2) 0.250000 -0.19311(2) 0.01591(3) Uani 1 2 d S T P . .
O1 O -0.12822(12) 0.250000 -0.54873(7) 0.0302(2) Uani 1 2 d S T P . .
N1 N -0.10847(11) 0.250000 -0.35311(8) 0.01650(15) Uani 1 2 d S T P . .
C1 C -0.00438(14) 0.250000 0.15692(9) 0.01674(17) Uani 1 2 d S T P . .
C2 C 0.09282(10) 0.34595(6) 0.16887(6) 0.01819(13) Uani 1 1 d . . . . .
C3 C 0.25108(10) 0.30936(7) 0.19032(7) 0.01999(13) Uani 1 1 d . . . . .
C4 C -0.17597(16) 0.250000 0.14447(12) 0.0248(2) Uani 1 2 d S T P . .
H4A H -0.230657 0.310828 0.092058 0.037 Uiso 0.5 1 calc R U P . .
H4B H -0.185086 0.260264 0.222348 0.037 Uiso 0.5 1 calc R U P . .
H4C H -0.224077 0.178908 0.110869 0.037 Uiso 0.5 1 calc R U P . .
C5 C 0.04183(14) 0.46519(8) 0.16455(9) 0.02875(18) Uani 1 1 d . . . . .
H5A H 0.097353 0.509643 0.123232 0.043 Uiso 1 1 calc R U . . .
H5B H 0.067335 0.493394 0.245247 0.043 Uiso 1 1 calc R U . . .
H5C H -0.072510 0.470399 0.122361 0.043 Uiso 1 1 calc R U . . .
C6 C 0.39181(13) 0.38454(10) 0.21532(9) 0.0322(2) Uani 1 1 d . . . . .
H6A H 0.478482 0.343808 0.202478 0.048 Uiso 1 1 calc R U . . .
H6B H 0.425600 0.409975 0.297540 0.048 Uiso 1 1 calc R U . . .
H6C H 0.363228 0.448913 0.162260 0.048 Uiso 1 1 calc R U . . .
C7 C -0.05086(13) 0.250000 -0.44207(9) 0.01908(19) Uani 1 2 d S T P . .
C8 C 0.13405(13) 0.250000 -0.40005(9) 0.01932(19) Uani 1 2 d S T P . .
C9 C 0.20398(10) 0.34855(7) -0.32029(7) 0.01964(13) Uani 1 1 d . . . . .
C10 C 0.30186(9) 0.31182(7) -0.21374(7) 0.01822(13) Uani 1 1 d . . . . .
C11 C 0.18508(16) 0.250000 -0.50859(11) 0.0328(3) Uani 1 2 d S T P . .
H11C H 0.150670 0.319319 -0.552842 0.049 Uiso 0.5 1 calc R U P . .
H11A H 0.136676 0.186602 -0.559372 0.049 Uiso 0.5 1 calc R U P . .
H11B H 0.300513 0.244080 -0.482921 0.049 Uiso 0.5 1 calc R U P . .
C12 C 0.17084(14) 0.46550(9) -0.36273(10) 0.0326(2) Uani 1 1 d . . . . .
H12A H 0.208201 0.477424 -0.428874 0.049 Uiso 1 1 calc R U . . .
H12B H 0.225816 0.516619 -0.298208 0.049 Uiso 1 1 calc R U . . .
H12C H 0.056726 0.479346 -0.388999 0.049 Uiso 1 1 calc R U . . .
C13 C 0.40310(11) 0.37872(9) -0.11046(8) 0.02685(17) Uani 1 1 d . . . . .
H13A H 0.514833 0.365625 -0.098504 0.040 Uiso 1 1 calc R U . . .
H13B H 0.381853 0.356423 -0.039379 0.040 Uiso 1 1 calc R U . . .
H13C H 0.378922 0.457914 -0.125881 0.040 Uiso 1 1 calc R U . . .
C14 C -0.28331(13) 0.250000 -0.38253(9) 0.01638(16) Uani 1 2 d S T P . .
C15 C -0.31716(15) 0.250000 -0.26720(11) 0.0222(2) Uani 1 2 d S T P . .
H15A H -0.431341 0.243254 -0.284750 0.033 Uiso 0.5 1 calc R U P . .
H15B H -0.279101 0.319673 -0.224618 0.033 Uiso 0.5 1 calc R U P . .
H15C H -0.262779 0.187074 -0.218172 0.033 Uiso 0.5 1 calc R U P . .
C16 C -0.35665(11) 0.35515(9) -0.45166(9) 0.02690(17) Uani 1 1 d . . . . .
H16A H -0.339665 0.355458 -0.527509 0.040 Uiso 1 1 calc R U . . .
H16B H -0.306797 0.420975 -0.405864 0.040 Uiso 1 1 calc R U . . .
H16C H -0.470404 0.356298 -0.465832 0.040 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 Zn1 C2 61.38(4) . 4_565 ?
C2 Zn1 C3 36.79(3) . . ?
C2 Zn1 C3 61.35(3) 4_565 . ?
C2 Zn1 C3 61.35(3) . 4_565 ?
C2 Zn1 C3 36.80(3) 4_565 4_565 ?
C3 Zn1 C3 36.70(5) . 4_565 ?
C2 Zn1 C1 36.69(3) . . ?
C2 Zn1 C1 36.69(3) 4_565 . ?
C3 Zn1 C1 61.23(4) . . ?
C3 Zn1 C1 61.23(4) 4_565 . ?
C2 Zn1 Zn2 146.77(2) . . ?
C2 Zn1 Zn2 146.77(2) 4_565 . ?
C3 Zn1 Zn2 149.38(2) . . ?
C3 Zn1 Zn2 149.38(2) 4_565 . ?
C1 Zn1 Zn2 145.42(3) . . ?
N1 Zn2 Zn1 153.20(3) . . ?
C7 N1 C14 118.76(9) . . ?
C7 N1 Zn2 119.29(8) . . ?
C14 N1 Zn2 121.95(6) . . ?
C2 C1 C2 108.03(10) . 4_565 ?
C2 C1 C4 125.89(5) . . ?
C2 C1 C4 125.89(5) 4_565 . ?
C2 C1 Zn1 71.31(5) . . ?
C2 C1 Zn1 71.31(5) 4_565 . ?
C4 C1 Zn1 126.95(8) . . ?
C1 C2 C3 108.05(7) . . ?
C1 C2 C5 126.80(8) . . ?
C3 C2 C5 125.12(8) . . ?
C1 C2 Zn1 72.00(5) . . ?
C3 C2 Zn1 71.85(4) . . ?
C5 C2 Zn1 123.56(6) . . ?
C3 C3 C2 107.93(5) 4_565 . ?
C3 C3 C6 127.02(6) 4_565 . ?
C2 C3 C6 124.95(9) . . ?
C3 C3 Zn1 71.65(2) 4_565 . ?
C2 C3 Zn1 71.35(4) . . ?
C6 C3 Zn1 125.32(6) . . ?
O1 C7 N1 126.73(11) . . ?
O1 C7 C8 119.29(9) . . ?
N1 C7 C8 113.98(9) . . ?
C9 C8 C9 102.61(9) . 4_565 ?
C9 C8 C11 111.08(6) . . ?
C9 C8 C11 111.08(6) 4_565 . ?
C9 C8 C7 111.42(6) . . ?
C9 C8 C7 111.42(6) 4_565 . ?
C11 C8 C7 109.13(9) . . ?
C10 C9 C12 128.30(9) . . ?
C10 C9 C8 109.66(8) . . ?
C12 C9 C8 121.95(8) . . ?
C9 C10 C10 109.02(5) . 4_565 ?
C9 C10 C13 128.42(9) . . ?
C10 C10 C13 122.51(5) 4_565 . ?
N1 C14 C15 108.37(9) . . ?
N1 C14 C16 110.45(6) . . ?
C15 C14 C16 108.12(6) . . ?
N1 C14 C16 110.45(6) . 4_565 ?
C15 C14 C16 108.12(6) . 4_565 ?
C16 C14 C16 111.23(11) . 4_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C2 2.2602(7) . ?
Zn1 C2 2.2603(7) 4_565 ?
Zn1 C3 2.2668(8) . ?
Zn1 C3 2.2668(8) 4_565 ?
Zn1 C1 2.2693(10) . ?
Zn1 Zn2 2.3031(3) . ?
Zn2 N1 1.9148(9) . ?
O1 C7 1.2317(14) . ?
N1 C7 1.3471(13) . ?
N1 C14 1.4911(14) . ?
C1 C2 1.4257(11) . ?
C1 C2 1.4257(11) 4_565 ?
C1 C4 1.5024(18) . ?
C2 C3 1.4288(13) . ?
C2 C5 1.5009(12) . ?
C3 C3 1.4274(18) 4_565 ?
C3 C6 1.5009(13) . ?
C7 C8 1.5652(16) . ?
C8 C9 1.5181(11) . ?
C8 C9 1.5181(11) 4_565 ?
C8 C11 1.5335(15) . ?
C9 C10 1.3548(11) . ?
C9 C12 1.4905(14) . ?
C10 C10 1.4865(17) 4_565 ?
C10 C13 1.4966(12) . ?
C14 C15 1.5265(15) . ?
C14 C16 1.5318(11) . ?
C14 C16 1.5319(11) 4_565 ?
