A tetravalent praseodymium complex with field-induced slow magnetic relaxation.
Xue, Tianjiao; Ding, You-Song; Zheng, Zhiping; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5779–5783; doi:10.1039/d4dt00052h

data_7715412
_publ_section_title
;
 A tetravalent praseodymium complex with field-induced slow magnetic
 relaxation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5779
_journal_page_last               5783
_journal_paper_doi               10.1039/d4dt00052h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C84 H72 N2 O6 Pr Si4, 2(C7 H8)'
_chemical_formula_sum            'C98 H88 N2 O6 Pr Si4'
_chemical_formula_weight         1642.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0038(11)
_cell_length_b                   18.2175(9)
_cell_length_c                   24.5942(12)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.46
_cell_volume                     8320.2(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.960
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47907
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.206
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0591
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.6228.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         18418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0522
_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^)+22.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13941
_reflns_number_total             18418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00052h2.cif
_cod_data_source_block           20230829_0816_1_prome_0m
_cod_depositor_comments
'Adding full bibliography for 7715412--7715414.cif.'
_cod_database_code               7715412
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C16(H16), C20(H20), C24(H24), C26(H26), C28(H28),
 C34(H34), C42(H42), C48(H48), C50(H50), C52(H52), C54(H54), C56(H56), C60(H60),
  C62(H62), C66(H66), C68(H68), C70(H70), C72(H72), C76(H76), C78(H78),
 C80(H80), C82(H82), C84(H84), C86(H86), C88(H88), C90(H90), C92(H92), C94(H94),
  C96(H96), C98(H98), C49(H49), C25(H25), C51(H51), C13(H13), C53(H53),
 C27(H27), C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15), C61(H61),
 C31(H31), C63(H63), C2(H2), C33(H33), C67(H67), C69(H69), C35(H35), C71(H71),
 C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79),
 C81(H81), C41(H41), C83(H83), C21(H21), C85(H85), C43(H43), C87(H87), C89(H89),
  C91(H91), C23(H23), C93(H93), C47(H47), C95(H95), C3(H3)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C5(H5A,H5B,H5C), C45(H45A,H45B,H45C), C97(H97A,H97B,H97C)
;
_shelx_res_checksum              45152
_olex2_submission_special_instructions 'No special instructions were received'