#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:19:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061234.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_7061234
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Sandhu, Amanpreet K.'
'Hundal, Geeta'
'Jasinski, Jerry P.'
_publ_section_title
;
 Heterocyclic-2-thione derivatives of metals incorporating cyclopalladated
 azobenzenes of variable nuclearity and N,S-bridged 1D polymer of
 [bis(pyridine-2-thiolato)mercury(ii)]
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2722
_journal_page_last               2729
_journal_paper_doi               10.1039/D1NJ05564J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H17 Cl N4 Pd S'
_chemical_formula_sum            'C16 H17 Cl N4 Pd S'
_chemical_formula_weight         439.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3138(2)
_cell_length_b                   11.8378(3)
_cell_length_c                   19.4817(5)
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      2.71
_cell_volume                     1686.71(8)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0243
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.773
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       Needles
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0296
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6443
_reflns_number_total             7642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05564j2.cif
_cod_data_source_block           GTSL6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061231--7061235.cif.
;
_cod_database_code               7061234
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_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
C1 C 0.7749(5) 0.3554(2) 0.30629(13) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.8013(5) 0.4006(3) 0.37111(15) 0.0393(7) Uani 1 1 d . . . . .
H2 H 0.829684 0.476752 0.375819 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7854(7) 0.3327(3) 0.42954(16) 0.0521(9) Uani 1 1 d . . . . .
H3 H 0.807064 0.364099 0.472528 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7386(7) 0.2203(3) 0.42484(16) 0.0593(12) Uani 1 1 d . . . . .
H4 H 0.726530 0.176757 0.464316 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7095(7) 0.1726(3) 0.36078(16) 0.0561(10) Uani 1 1 d . . . . .
H5 H 0.676433 0.097063 0.356644 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7306(5) 0.2397(2) 0.30303(13) 0.0375(6) Uani 1 1 d . . . . .
C7 C 0.7350(5) 0.2004(2) 0.12347(13) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.5903(5) 0.1298(3) 0.10728(16) 0.0392(7) Uani 1 1 d . . . . .
H8 H 0.495128 0.118951 0.138247 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5894(6) 0.0756(3) 0.04424(16) 0.0509(8) Uani 1 1 d . . . . .
H9 H 0.491496 0.029595 0.032028 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7338(7) 0.0899(3) -0.00029(15) 0.0581(11) Uani 1 1 d . . . . .
H10 H 0.733999 0.051981 -0.042085 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8766(7) 0.1590(3) 0.01604(17) 0.0569(11) Uani 1 1 d . . . . .
H11 H 0.974204 0.166996 -0.014188 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8761(5) 0.2173(3) 0.07771(16) 0.0446(8) Uani 1 1 d . . . . .
H12 H 0.970022 0.267410 0.088138 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7700(5) 0.7131(2) 0.21709(15) 0.0336(5) Uani 1 1 d . . . . .
C14 C 0.7238(6) 0.8329(3) 0.12603(19) 0.0506(8) Uani 1 1 d . . . . .
H14A H 0.604489 0.833212 0.104275 0.061 Uiso 1 1 calc R U . . .
H14B H 0.813692 0.862092 0.094007 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7222(6) 0.9009(2) 0.19197(19) 0.0468(8) Uani 1 1 d . . . . .
H15A H 0.824496 0.952957 0.193793 0.056 Uiso 1 1 calc R U . . .
H15B H 0.609103 0.943022 0.196826 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7346(5) 0.8437(3) 0.31636(18) 0.0449(7) Uani 1 1 d . . . . .
H16A H 0.744734 0.776569 0.343718 0.067 Uiso 1 1 calc R U . . .
H16B H 0.621687 0.881358 0.326776 0.067 Uiso 1 1 calc R U . . .
H16C H 0.835172 0.893183 0.326353 0.067 Uiso 1 1 calc R U . . .
N1 N 0.7137(4) 0.1873(2) 0.23924(12) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.7426(4) 0.25467(18) 0.18974(11) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.7379(4) 0.81380(19) 0.24459(13) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.7728(5) 0.7199(2) 0.14950(13) 0.0466(7) Uani 1 1 d D . . . .
H51 H 0.773(6) 0.664(3) 0.1247(19) 0.056 Uiso 1 1 d D U . . .
S1 S 0.80976(12) 0.59534(6) 0.26640(4) 0.03793(17) Uani 1 1 d . . . . .
Cl1 Cl 0.74683(18) 0.47976(6) 0.09500(4) 0.0547(3) Uani 1 1 d . . . . .
Pd1 Pd 0.77719(3) 0.42341(2) 0.21266(2) 0.02717(5) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 C1 C6 116.7(2) . . ?
C2 C1 Pd1 132.6(2) . . ?
C6 C1 Pd1 110.69(19) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 N1 117.3(3) . . ?
C5 C6 C1 123.1(3) . . ?
N1 C6 C1 119.5(2) . . ?
C12 C7 C8 120.8(3) . . ?
C12 C7 N2 119.0(3) . . ?
C8 C7 N2 120.1(3) . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N5 C13 N4 110.5(2) . . ?
N5 C13 S1 127.2(2) . . ?
N4 C13 S1 122.2(2) . . ?
N5 C14 C15 102.9(3) . . ?
N5 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
N5 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N4 C15 C14 102.7(2) . . ?
N4 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
N4 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 N1 C6 112.5(2) . . ?
N1 N2 C7 113.2(2) . . ?
N1 N2 Pd1 117.68(17) . . ?
C7 N2 Pd1 129.04(17) . . ?
C13 N4 C16 127.9(3) . . ?
C13 N4 C15 111.4(3) . . ?
C16 N4 C15 120.4(3) . . ?
C13 N5 C14 111.4(3) . . ?
C13 N5 H51 122(3) . . ?
C14 N5 H51 124(3) . . ?
C13 S1 Pd1 116.46(10) . . ?
C1 Pd1 N2 78.80(10) . . ?
C1 Pd1 S1 86.67(8) . . ?
N2 Pd1 S1 165.43(6) . . ?
C1 Pd1 Cl1 170.45(9) . . ?
N2 Pd1 Cl1 92.93(6) . . ?
S1 Pd1 Cl1 101.45(3) . . ?
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
C1 C2 1.385(4) . ?
C1 C6 1.408(4) . ?
C1 Pd1 1.994(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.394(4) . ?
C7 C12 1.378(5) . ?
C7 C8 1.385(4) . ?
C7 N2 1.443(3) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N5 1.319(4) . ?
C13 N4 1.328(3) . ?
C13 S1 1.717(3) . ?
C14 N5 1.459(4) . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.459(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.443(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 N2 1.269(3) . ?
N2 Pd1 2.062(2) . ?
N5 H51 0.82(2) . ?
S1 Pd1 2.3012(7) . ?
Cl1 Pd1 2.3977(7) . ?
