#------------------------------------------------------------------------------
#$Date: 2022-03-11 01:02:18 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129812.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_7129812
loop_
_publ_author_name
'Shlian, Daniel G.'
'Amemiya, Erika'
'Parkin, Gerard'
_publ_section_title
;
 Synthesis of bis(2-pyridylthio)methyl zinc hydride and catalytic
 hydrosilylation and hydroboration of CO2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06963B
_journal_year                    2022
_chemical_formula_sum            'C12 H9 N3 O S2 Zn'
_chemical_formula_weight         340.71
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4884(12)
_cell_length_b                   11.9978(19)
_cell_length_c                   7.5106(12)
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    179(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.77
_cell_volume                     660.53(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      179(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.629
_diffrn_reflns_theta_min         2.771
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0317
_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)+(0.0336P)²+0.1174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1733
_reflns_number_total             2116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06963b2.cif
_cod_data_source_block           bzncos10
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7129812
_shelx_shelxl_version_number     2014/7
_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   0.709
_shelx_estimated_absorpt_t_max   0.938
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
Zn Zn 0.52788(4) 0.7500 0.38914(4) 0.02256(11) Uani 1 2 d S T P . .
S S 0.30865(7) 0.62509(4) 0.63494(6) 0.02705(13) Uani 1 1 d . . . . .
O O 0.9992(3) 0.7500 0.1555(4) 0.0455(6) Uani 1 2 d S T P . .
N1 N 0.3719(2) 0.61371(13) 0.2954(2) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.7443(4) 0.7500 0.2935(4) 0.0383(6) Uani 1 2 d S T P . .
C1 C 0.4402(4) 0.7500 0.6276(3) 0.0228(5) Uani 1 2 d S T P . .
H1 H 0.543(4) 0.7500 0.742(4) 0.028(8) Uiso 1 2 d S . P . .
C2 C 0.8699(4) 0.7500 0.2267(4) 0.0257(5) Uani 1 2 d S T P . .
C11 C 0.2879(3) 0.56622(15) 0.4166(2) 0.0218(4) Uani 1 1 d . . . . .
C12 C 0.1811(3) 0.47043(17) 0.3748(3) 0.0273(4) Uani 1 1 d . . . . .
H12A H 0.1258 0.4360 0.4639 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1577(3) 0.42698(17) 0.2011(3) 0.0308(4) Uani 1 1 d . . . . .
H13A H 0.0841 0.3627 0.1690 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2421(3) 0.47754(18) 0.0735(3) 0.0316(5) Uani 1 1 d . . . . .
H14B H 0.2264 0.4494 -0.0470 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3491(3) 0.56967(17) 0.1272(3) 0.0267(4) Uani 1 1 d . . . . .
H15A H 0.4096 0.6038 0.0418 0.032 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'
S S 0.1246 0.1234 '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
N2 Zn C1 141.95(12) . . ?
N2 Zn N1 109.89(7) . . ?
C1 Zn N1 92.21(6) . . ?
N2 Zn N1 109.89(7) . 4_575 ?
C1 Zn N1 92.21(6) . 4_575 ?
N1 Zn N1 105.91(9) . 4_575 ?
C11 S C1 104.45(10) . . ?
C11 N1 C15 119.01(17) . . ?
C11 N1 Zn 114.91(12) . . ?
C15 N1 Zn 126.08(13) . . ?
C2 N2 Zn 176.5(3) . . ?
S C1 S 112.67(15) 4_575 . ?
S C1 Zn 107.76(9) 4_575 . ?
S C1 Zn 107.76(9) . . ?
N2 C2 O 179.3(3) . . ?
N1 C11 C12 121.67(17) . . ?
N1 C11 S 119.93(14) . . ?
C12 C11 S 118.39(15) . . ?
C13 C12 C11 118.54(19) . . ?
C12 C13 C14 119.9(2) . . ?
C15 C14 C13 117.89(19) . . ?
N1 C15 C14 122.95(19) . . ?
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
Zn N2 1.902(3) . ?
Zn C1 2.029(3) . ?
Zn N1 2.0487(16) . ?
Zn N1 2.0488(16) 4_575 ?
S C11 1.7628(19) . ?
S C1 1.8006(16) . ?
O C2 1.198(3) . ?
N1 C11 1.335(2) . ?
N1 C15 1.348(2) . ?
N2 C2 1.153(4) . ?
C1 S 1.8006(16) 4_575 ?
C11 C12 1.399(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.376(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 S C1 S 111.08(13) . . . 4_575 ?
C11 S C1 Zn -7.66(13) . . . . ?
C15 N1 C11 C12 1.7(3) . . . . ?
Zn N1 C11 C12 -178.01(14) . . . . ?
C15 N1 C11 S -177.69(14) . . . . ?
Zn N1 C11 S 2.60(19) . . . . ?
C1 S C11 N1 3.51(18) . . . . ?
C1 S C11 C12 -175.90(16) . . . . ?
N1 C11 C12 C13 -2.3(3) . . . . ?
S C11 C12 C13 177.08(15) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C11 N1 C15 C14 0.2(3) . . . . ?
Zn N1 C15 C14 179.90(15) . . . . ?
C13 C14 C15 N1 -1.4(3) . . . . ?
