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#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/77/4517785.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_4517785
loop_
_publ_author_name
'Mbugua, Simon N.'
'Sibuyi, Nicole R. S.'
'Njenga, Lydia W.'
'Odhiambo, Ruth A.'
'Wandiga, Shem O.'
'Meyer, Mervin'
'Lalancette, Roger A.'
'Onani, Martin O.'
_publ_section_title
;
 New Palladium(II) and Platinum(II) Complexes Based on Pyrrole Schiff
 Bases: Synthesis, Characterization, X-ray Structure, and Anticancer
 Activity
;
_journal_issue                   25
_journal_name_full               'ACS Omega'
_journal_page_first              14942
_journal_page_last               14954
_journal_paper_doi               10.1021/acsomega.0c00360
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C10 H10 N2 S'
_chemical_formula_sum            'C10 H10 N2 S'
_chemical_formula_weight         190.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6273(4)
_cell_length_b                   9.7032(4)
_cell_length_c                   20.4587(9)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.12
_cell_measurement_theta_min      4.35
_cell_volume                     1900.51(14)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8375
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.109
_diffrn_reflns_theta_min         4.346
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0976P)²+4.8728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1582
_reflns_number_total             1681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c00360_si_003.cif
_cod_data_source_block           180209RAL_MO_PCS1_100K_0m_a
_cod_depositor_comments
;Adding full bibliography for 4517784--4517786.cif.

 Adding full bibliography for 4517784--4517786.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517785
_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   0.440
_shelx_estimated_absorpt_t_max   0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
S1 S 0.12680(8) 0.44457(8) 0.82899(3) 0.0358(3) Uani 1 1 d . . . . .
N2 N 0.4669(2) 0.3376(2) 0.65172(11) 0.0272(5) Uani 1 1 d . . . . .
H2A H 0.521844 0.327308 0.688568 0.033 Uiso 1 1 calc R U . . .
N1 N 0.2963(2) 0.2425(2) 0.75401(12) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.1454(2) 0.2459(2) 0.91633(12) 0.0216(5) Uani 1 1 d D U . . .
H3 H 0.159268 0.158976 0.937369 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3253(3) 0.3136(3) 0.64397(13) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.5084(3) 0.3797(3) 0.59351(13) 0.0299(6) Uani 1 1 d . . . . .
H10 H 0.601472 0.401803 0.585900 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2468(3) 0.2602(3) 0.69422(14) 0.0296(6) Uani 1 1 d . . . . .
H6 H 0.151762 0.236464 0.682206 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1598(3) 0.2752(3) 0.84784(14) 0.0283(6) Uani 1 1 d . U . . .
C8 C 0.2779(3) 0.3428(3) 0.57899(14) 0.0318(6) Uani 1 1 d . . . . .
H8 H 0.184209 0.335543 0.559443 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3934(3) 0.3851(3) 0.54728(14) 0.0317(6) Uani 1 1 d . . . . .
H9 H 0.392465 0.412145 0.502612 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1075(3) 0.3688(2) 0.94600(13) 0.0349(7) Uani 1 1 d D U . . .
H2 H 0.092137 0.372476 0.991081 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2026(3) 0.1770(3) 0.79680(15) 0.0357(7) Uani 1 1 d . . . . .
H5A H 0.250220 0.096578 0.818897 0.043 Uiso 1 1 calc R U . . .
H5B H 0.118157 0.143224 0.769718 0.043 Uiso 1 1 calc R U . . .
C1 C 0.0938(3) 0.4829(3) 0.90656(15) 0.0332(6) Uani 1 1 d . U . . .
H1 H 0.069036 0.571917 0.920831 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 S1 C4 92.79(14) . . ?
C10 N2 C7 109.2(2) . . ?
C10 N2 H2A 125.4 . . ?
C7 N2 H2A 125.4 . . ?
C6 N1 C5 116.0(2) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N2 C7 C8 107.3(2) . . ?
N2 C7 C6 124.7(2) . . ?
C8 C7 C6 127.9(3) . . ?
N2 C10 C9 108.9(3) . . ?
N2 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
N1 C6 C7 124.3(3) . . ?
N1 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C3 C4 C5 127.5(2) . . ?
C3 C4 S1 111.81(19) . . ?
C5 C4 S1 120.7(2) . . ?
C7 C8 C9 107.8(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
C10 C9 C8 106.8(3) . . ?
C10 C9 H9 126.6 . . ?
C8 C9 H9 126.6 . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
N1 C5 C4 111.8(2) . . ?
N1 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C2 C1 S1 111.0(2) . . ?
C2 C1 H1 124.5 . . ?
S1 C1 H1 124.5 . . ?
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
S1 C1 1.692(3) . ?
S1 C4 1.711(3) . ?
N2 C10 1.358(4) . ?
N2 C7 1.375(3) . ?
N2 H2A 0.8800 . ?
N1 C6 1.277(4) . ?
N1 C5 1.466(4) . ?
C3 C2 1.4035(10) . ?
C3 C4 1.450(4) . ?
C3 H3 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C6 1.436(4) . ?
C10 C9 1.379(4) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C4 C5 1.503(4) . ?
C8 C9 1.407(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C2 C1 1.369(4) . ?
C2 H2 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346708
