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_7127095
_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         'C50 H75 Nd O8 Pt S4 V'
_chemical_formula_sum            'C50 H75 Nd O8 Pt S4 V'
_chemical_formula_weight         1322.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-24
_audit_creation_method
;
Olex2 1.2
(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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6526(5)
_cell_length_b                   21.3478(4)
_cell_length_c                   25.5068(6)
_cell_measurement_reflns_used    23174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2300
_cell_measurement_theta_min      3.2290
_cell_volume                     11245.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -56.00  50.00   1.00   30.00    --  -22.56  77.00  60.00  106
  2  \w   -102.00 -34.00   1.00   30.00    --  -22.56-179.00   0.00   68
  3  \w    -25.00  22.00   1.00   30.00    --  -22.56 -99.00-150.00   47
  4  \w    -46.00  48.00   1.00   30.00    --   24.12 -57.00  60.00   94
  5  \w    -25.00  69.00   1.00   30.00    --   24.12 -99.00 -60.00   94
  6  \w      0.00  95.00   1.00   30.00    --   24.12  57.00-150.00   95
  7  \w    -49.00  56.00   1.00   30.00    --   24.12 -37.00 -60.00  105
  8  \w    -56.00  50.00   1.00   30.00    --  -22.56  77.00-180.00  106
  9  \w   -102.00 -34.00   1.00   30.00    --  -22.56-179.00  90.00   68
 10  \w    -25.00  22.00   1.00   30.00    --  -22.56 -99.00  60.00   47
 11  \w    -93.00   1.00   1.00   30.00    --  -22.56 -57.00   0.00   94
 12  \w      0.00  95.00   1.00   30.00    --   24.12  57.00  90.00   95
 13  \w      0.00  95.00   1.00   30.00    --   24.12  57.00 -30.00   95
 14  \w    -25.00  22.00   1.00   30.00    --  -22.56 -99.00 -60.00   47
 15  \w    -25.00  22.00   1.00   30.00    --  -22.56 -99.00  90.00   47
 16  \w    -25.00   8.00   1.00   30.00    --   24.12 -99.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041621000
_diffrn_orient_matrix_UB_12      -0.0035583000
_diffrn_orient_matrix_UB_13      0.0274401000
_diffrn_orient_matrix_UB_21      0.0337770000
_diffrn_orient_matrix_UB_22      0.0040649000
_diffrn_orient_matrix_UB_23      0.0037262000
_diffrn_orient_matrix_UB_31      -0.0046303000
_diffrn_orient_matrix_UB_32      0.0327885000
_diffrn_orient_matrix_UB_33      0.0025093000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            211878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       bar
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+95.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7549
_reflns_number_total             10274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04334f2.cif
_cod_data_source_block           p19026_Compound_3Nd
_cod_depositor_comments
'Adding full bibliography for 7127093--7127098.cif.'
_cod_database_code               7127095
_publcif_datablock.id            {20ad38a5-419e-4e1e-9e9e-e540aaf45af2}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H75 O8 S4 Pt1 V1 Nd1'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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:
 C41(H41), C39(H39), C40(H40), C12(H12), C13(H13), C11(H11), C27(H27),
 C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C44(H44A,H44B,H44C), C49(H49A,H49B,H49C), C48(H48A,H48B,
 H48C), C50(H50A,H50B,H50C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C22(H22A,
 H22B,H22C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C6(H6A,
 H6B,H6C), C45(H45A,H45B,H45C), C20(H20A,H20B,H20C), C2(H2A,H2B,H2C), C18(H18A,
 H18B,H18C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C),
 C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              77690
_shelx_hkl_checksum              20396
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_publcif_funding_html
;
;