Synthesis, antimicrobial activity and application of polymers of praseodymium complexes based on pyridine nitrogen oxide.
Zhu, Qiuyin; Hsu, Wayne; Wang, Shenglong; Lin, Fenglong; Wu, Yincai; Fang, Yimin; Chen, Jinglin; Song, Lijun; RSC advances 14 (2024) 18519–18527; doi:10.1039/d4ra03003f

data_7248854
_publ_section_title
;
 Synthesis, antimicrobial activity and application of polymers of
 praseodymium complexes based on pyridine nitrogen oxide.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              18519
_journal_page_last               18527
_journal_paper_doi               10.1039/d4ra03003f
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C15 H16 N3 O6 Pr S2'
_chemical_formula_sum            'C15 H16 N3 O6 Pr S2'
_chemical_formula_weight         539.34
_chemical_name_systematic        Pr(hpo)(mpo)2(H2O)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                68.977(2)
_cell_angle_beta                 81.458(2)
_cell_angle_gamma                76.809(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5405(4)
_cell_length_b                   10.9927(6)
_cell_length_c                   14.4650(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.91
_cell_volume                     942.61(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.076
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0305
_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/[\s^2^(Fo^2^)+(0.0201P)^2^+3.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3899
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03003f2.cif
_cod_data_source_block           Pr(hpo)(mpo)2(H2O)2
_cod_database_code               7248854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.587
_shelx_estimated_absorpt_t_min   0.389
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O6-H6A = O6-H6B
 0.87 with sigma of 0.02
 O5-H5A = O5-H5B
 0.87 with sigma of 0.02
 H5A-H5A_$1
 2.1 with sigma of 0.02
 H6A-H6B
 1.38 with sigma of 0.04
 H5A-H5B
 1.38 with sigma of 0.04
 Pr1-H6A \\sim Pr1-H6B
 with sigma of 0.02
 Pr1-H5A \\sim Pr1-H5B
 with sigma of 0.02
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C16 \\sim C2 \\sim C3 \\sim C15 \\sim C4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C16) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C7(H7), C8(H8), C15(H15), C3(H3), C2(H2), C16(H16), C11(H11),
 C12(H12), C13(H13), C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'