Heterotrimetallic {LnOVPt} complexes with antiferromagnetic Ln-V coupling and magnetic memory.
Beach, Stephanie A.; Guillet, Jesse L.; Lagueux, Sydney P.; Perfetti, Mauro; Livesay, Brooke N.; Shores, Matthew P.; Bacon, Jeffrey W.; Rheingold, Arnold L.; Arnold, Polly L.; Doerrer, Linda H.; Chemical communications (Cambridge, England) 56 (2020) 11062–11065; doi:10.1039/d0cc04334f

data_7127096
_publ_section_title
;
 Heterotrimetallic {LnOVPt} complexes with antiferromagnetic Ln-V coupling
 and magnetic memory.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11062
_journal_page_last               11065
_journal_paper_doi               10.1039/d0cc04334f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C70 H83 Nd O8 Pt S4 V, 1.5(C7 H8)'
_chemical_formula_sum            'C80.5 H95 Nd O8 Pt S4 V'
_chemical_formula_weight         1709.07
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.3420(10)
_cell_angle_beta                 72.858(2)
_cell_angle_gamma                83.4340(10)
_cell_formula_units_Z            4
_cell_length_a                   16.7686(12)
_cell_length_b                   22.4235(16)
_cell_length_c                   22.4927(17)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      2.553
_cell_volume                     7967.7(10)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            113310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         0.921
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0474 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9198. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1813
_refine_ls_number_reflns         39406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+9.8571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29776
_reflns_number_total             39406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04334f2.cif
_cod_data_source_block           lhd632_0m_a_sq_Compound_4Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127093--7127098.cif.
;
_cod_original_formula_sum        'C80.50 H95 Nd O8 Pt S4 V'
_cod_database_code               7127096
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.556
_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. Others
 Fixed Sof: S6'(0.55) S5'(0.55) S6(0.45) S7'(0.55) S5(0.45) S7(0.45) O9(0.45)
 O9'(0.55) S8'(0.55) S8(0.45) O10'(0.55) O10(0.45)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C75(H75), C129(H129), C155(H155), C17(H17), C130(H130), C142(H142),
 C4(H4), C47(H47), C102(H102), C88(H88), C101(H101), C87(H87), C3(H3), C98(H98),
  C103(H103), C131(H131), C19(H19), C28(H28), C76(H76), C159(H159), C45(H45),
 C14(H14), C6(H6), C61(H61), C60(H60), C141(H141), C115(H115), C18(H18),
 C145(H145), C46(H46), C97(H97), C20(H20), C27(H27), C59(H59), C24(H24),
 C84(H84), C74(H74), C21(H21), C13(H13), C157(H157), C96(H96), C158(H158),
 C73(H73), C116(H116), C117(H117), C77(H77), C83(H83), C26(H26), C5(H5),
 C12(H12), C156(H156), C82(H82), C152(H152), C91(H91), C150(H150), C10(H10),
 C94(H94), C25(H25), C149(H149), C90(H90), C32(H32), C33(H33), C80(H80),
 C31(H31), C151(H151), C11(H11), C148(H148), C144(H144), C95(H95), C89(H89),
 C81(H81), C143(H143)
3.b Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C), C135(H13A,H13B,H13C), C126(H12D,H12E,H12F), C138(H13D,
 H13E,H13F), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C42(H42A,H42B,H42C),
 C56(H56A,H56B,H56C), C125(H12G,H12H,H12I), C70(H70A,H70B,H70C), C54(H54A,H54B,
 H54C), C111(H11A,H11B,H11C), C136(H13G,H13H,H13I), C112(H11D,H11E,H11F),
 C139(H13J,H13K,H13L), C161(H16A,H16B,H16C), C37(H37A,H37B,H37C), C121(H12J,
 H12K,H12L), C108(H10A,H10B,H10C), C110(H11G,H11H,H11I), C65(H65A,H65B,H65C),
 C134(H13M,H13N,H13O), C124(H12M,H12N,H12O), C140(H14A,H14B,H14C), C50(H50A,
 H50B,H50C), C120(H12P,H12Q,H12R), C107(H10D,H10E,H10F), C51(H51A,H51B,H51C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C106(H10G,H10H,H10I), C69(H69A,H69B,H69C), C154(H15A,H15B,H15C),
 C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C147(H14D,H14E,
 H14F)
;
_shelx_res_checksum              40709
_shelx_hkl_checksum              96510
_shelx_fab_checksum              46081
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'