#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227226.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_7227226
loop_
_publ_author_name
'Luo, Hua-Ying'
'Li, Jin-Yu'
'Li, Yue'
'Zhang, Li'
'Li, Jin-Yao'
'jia, dianzeng'
'Xu, Guan-Cheng'
_publ_section_title
;
 Cadmium(II) complexes with 4-acyl pyrazolone derivative and co-ligands:
 crystal structure and antitumor activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23938B
_journal_year                    2016
_chemical_formula_sum            'C22 H17 Cl N4 O2 S'
_chemical_formula_weight         436.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1799(11)
_cell_length_b                   22.336(2)
_cell_length_c                   8.8940(9)
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.2650
_cell_measurement_theta_min      2.6464
_cell_volume                     2047.4(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_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)+(0.0380P)²+1.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3367
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra23938b2.cif
_cod_data_source_block           H2L
_cod_original_cell_volume        2047.3(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7227226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.07517(16) 0.67308(8) 0.5655(2) 0.0245(4) Uani 1 1 d .
H1 H -0.0144 0.6760 0.5152 0.029 Uiso 1 1 calc R
C2 C -0.15617(18) 0.72095(8) 0.5592(2) 0.0310(4) Uani 1 1 d .
H2 H -0.1494 0.7569 0.5060 0.037 Uiso 1 1 calc R
C3 C -0.24715(19) 0.71680(9) 0.6300(2) 0.0354(4) Uani 1 1 d .
H3 H -0.3020 0.7498 0.6261 0.042 Uiso 1 1 calc R
C4 C -0.25669(18) 0.66412(9) 0.7060(2) 0.0342(4) Uani 1 1 d .
H4 H -0.3198 0.6610 0.7527 0.041 Uiso 1 1 calc R
C5 C -0.17605(16) 0.61560(8) 0.7156(2) 0.0254(4) Uani 1 1 d .
H5 H -0.1837 0.5797 0.7684 0.030 Uiso 1 1 calc R
C6 C -0.08342(14) 0.62063(7) 0.64621(18) 0.0188(3) Uani 1 1 d .
C7 C 0.12034(14) 0.57277(7) 0.64581(17) 0.0166(3) Uani 1 1 d .
C8 C 0.17310(14) 0.51322(7) 0.69267(17) 0.0160(3) Uani 1 1 d .
C9 C 0.07802(15) 0.48263(7) 0.73924(18) 0.0178(3) Uani 1 1 d .
C10 C 0.07782(17) 0.41948(8) 0.7962(2) 0.0243(4) Uani 1 1 d .
C11 C 0.29129(14) 0.49035(7) 0.69593(17) 0.0156(3) Uani 1 1 d .
C12 C 0.35838(14) 0.43964(7) 0.80458(18) 0.0164(3) Uani 1 1 d .
C13 C 0.38739(15) 0.44422(7) 0.97177(18) 0.0200(3) Uani 1 1 d .
H13 H 0.3614 0.4787 1.0140 0.024 Uiso 1 1 calc R
C14 C 0.45409(16) 0.39843(8) 1.0763(2) 0.0239(4) Uani 1 1 d .
H14 H 0.4760 0.4017 1.1904 0.029 Uiso 1 1 calc R
C15 C 0.48815(15) 0.34801(7) 1.0118(2) 0.0248(4) Uani 1 1 d .
C16 C 0.46023(16) 0.34242(7) 0.8459(2) 0.0246(4) Uani 1 1 d .
H16 H 0.4848 0.3074 0.8041 0.030 Uiso 1 1 calc R
C17 C 0.39583(15) 0.38883(7) 0.74238(19) 0.0202(3) Uani 1 1 d .
H17 H 0.3772 0.3860 0.6289 0.024 Uiso 1 1 calc R
C18 C 0.32622(14) 0.55420(7) 0.35601(18) 0.0157(3) Uani 1 1 d .
C19 C 0.27073(14) 0.60622(7) 0.24878(18) 0.0170(3) Uani 1 1 d .
C20 C 0.24416(15) 0.66377(7) 0.28765(19) 0.0207(3) Uani 1 1 d .
H20 H 0.2616 0.6774 0.3953 0.025 Uiso 1 1 calc R
C21 C 0.18722(17) 0.69950(8) 0.1443(2) 0.0278(4) Uani 1 1 d .
H21 H 0.1626 0.7401 0.1457 0.033 Uiso 1 1 calc R
C22 C 0.17204(18) 0.66907(8) 0.0051(2) 0.0300(4) Uani 1 1 d .
H22 H 0.1355 0.6861 -0.1009 0.036 Uiso 1 1 calc R
Cl1 Cl 0.56919(5) 0.29012(2) 1.14303(6) 0.03950(15) Uani 1 1 d .
H10A H 0.139(2) 0.4148(10) 0.915(3) 0.044(6) Uiso 1 1 d .
H10B H -0.002(2) 0.4091(9) 0.783(3) 0.036(5) Uiso 1 1 d .
H10C H 0.1067(19) 0.3912(9) 0.735(2) 0.032(5) Uiso 1 1 d .
N1 N 0.00244(12) 0.57198(6) 0.66193(15) 0.0176(3) Uani 1 1 d .
N2 N -0.02236(13) 0.51655(6) 0.71868(16) 0.0200(3) Uani 1 1 d .
N3 N 0.35698(12) 0.51125(6) 0.61013(15) 0.0178(3) Uani 1 1 d .
H3A H 0.4322 0.4949 0.6245 0.021 Uiso 1 1 calc R
N4 N 0.31181(13) 0.55771(6) 0.49918(15) 0.0189(3) Uani 1 1 d .
H4A H 0.2742 0.5891 0.5220 0.023 Uiso 1 1 calc R
O1 O 0.16875(10) 0.61864(5) 0.60843(13) 0.0204(2) Uani 1 1 d .
O2 O 0.37994(10) 0.51177(5) 0.31735(13) 0.0200(2) Uani 1 1 d .
S1 S 0.22579(4) 0.597025(19) 0.04229(5) 0.02724(13) 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'
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'
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
C2 C1 C6 119.69(16)
C1 C2 C3 120.68(18)
C4 C3 C2 119.12(17)
C3 C4 C5 121.51(17)
C4 C5 C6 118.86(17)
C1 C6 C5 120.10(15)
C1 C6 N1 121.06(14)
C5 C6 N1 118.83(15)
O1 C7 N1 124.20(14)
O1 C7 C8 130.74(14)
N1 C7 C8 104.90(12)
C11 C8 C7 127.86(14)
C11 C8 C9 127.50(14)
C7 C8 C9 104.63(13)
N2 C9 C8 111.78(14)
N2 C9 C10 118.62(14)
C8 C9 C10 129.51(14)
N3 C11 C8 125.67(14)
N3 C11 C12 112.80(13)
C8 C11 C12 121.51(13)
C17 C12 C13 119.97(14)
C17 C12 C11 120.94(13)
C13 C12 C11 119.05(13)
C14 C13 C12 120.07(15)
C15 C14 C13 119.02(15)
C14 C15 C16 121.93(15)
C14 C15 Cl1 118.80(13)
C16 C15 Cl1 119.27(13)
C17 C16 C15 118.83(15)
C16 C17 C12 120.16(14)
O2 C18 N4 123.72(14)
O2 C18 C19 123.31(13)
N4 C18 C19 112.97(13)
C20 C19 C18 129.93(14)
C20 C19 S1 111.93(12)
C18 C19 S1 118.12(11)
C19 C20 C21 111.00(14)
C22 C21 C20 112.80(16)
C21 C22 S1 112.59(13)
C7 N1 N2 112.21(12)
C7 N1 C6 128.05(13)
N2 N1 C6 119.31(12)
C9 N2 N1 106.43(12)
C11 N3 N4 122.74(13)
C18 N4 N3 119.07(12)
C22 S1 C19 91.69(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.388(2)
C1 C6 1.396(2)
C2 C3 1.391(3)
C3 C4 1.381(3)
C4 C5 1.391(3)
C5 C6 1.401(2)
C6 N1 1.420(2)
C7 O1 1.2619(19)
C7 N1 1.3801(19)
C7 C8 1.449(2)
C8 C11 1.406(2)
C8 C9 1.452(2)
C9 N2 1.307(2)
C9 C10 1.499(2)
C11 N3 1.3320(19)
C11 C12 1.489(2)
C12 C17 1.396(2)
C12 C13 1.398(2)
C13 C14 1.389(2)
C14 C15 1.383(2)
C15 C16 1.390(3)
C15 Cl1 1.7424(16)
C16 C17 1.388(2)
C18 O2 1.2398(18)
C18 N4 1.3463(19)
C18 C19 1.478(2)
C19 C20 1.393(2)
C19 S1 1.7182(15)
C20 C21 1.428(2)
C21 C22 1.364(3)
C22 S1 1.7046(19)
N1 N2 1.4046(18)
N3 N4 1.3853(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203059
