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_7248855
_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         'C30 H28 N6 O8 Pr2 S6, 6(H2 O)'
_chemical_formula_sum            'C30 H40 N6 O14 Pr2 S6'
_chemical_formula_weight         1182.86
_chemical_name_systematic        Pr2(mpo)6(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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                92.265(2)
_cell_angle_beta                 107.891(2)
_cell_angle_gamma                92.928(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4728(5)
_cell_length_b                   9.7873(5)
_cell_length_c                   13.7277(8)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      2.679
_cell_volume                     1080.09(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44104
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.124
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5755
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7719.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0236(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0371
_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/[\s^2^(Fo^2^)+(0.0493P)^2^+2.7023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3741
_reflns_number_total             3754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03003f2.cif
_cod_data_source_block           1
_cod_database_code               7248855
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.358
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups, H7 of C7, H9 of C9, H3 of C3, H12 of C12, H2 of C2, H10
  of C10, H14 of C14, H8 of C8, H4 of C4, H5 of C5, H15 of C15
 At 1.5 times of:
  H13 of C13
2.a Riding coordinates:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), O5W(H5WA,
 H5WB), O3W(H3WA,H3WB)
;
_shelx_res_checksum              42315
_shelx_hkl_checksum              940
_olex2_submission_special_instructions 'No special instructions were received'