An exchange coupled <i>meso</i>-<i>meso</i> linked vanadyl porphyrin dimer for quantum information processing.
Ranieri, Davide; Santanni, Fabio; Privitera, Alberto; Albino, Andrea; Salvadori, Enrico; Chiesa, Mario; Totti, Federico; Sorace, Lorenzo; Sessoli, Roberta; Chemical science 14 (2022) 61–69; doi:10.1039/d2sc04969d

data_1567972
_publ_section_title
;
 An exchange coupled <i>meso</i>-<i>meso</i> linked vanadyl porphyrin
 dimer for quantum information processing.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              61
_journal_page_last               69
_journal_paper_doi               10.1039/d2sc04969d
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C76 H46 N8 O2 V2, 3(C7)'
_chemical_formula_sum            'C97 H46 N8 O2 V2'
_chemical_formula_weight         1457.34
_chemical_name_common            '[VO(TrPP)]2(C7H8)3'
_chemical_name_systematic
'((m2-5,5',10,10',15,15'-triphenyl-20,20'-bisporphyrinato)-di-oxovanadium(iv)) toluene tris-solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-28
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2955(12)
_cell_length_b                   11.3883(5)
_cell_length_c                   22.5512(9)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      3.95
_cell_volume                     7468.5(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.563
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7749.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red/purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orange
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2984
_exptl_crystal_preparation       'slow evaporation of Toluene from sephadex gel'
_exptl_crystal_recrystallization_method
'obtained by slow evaporation of a toluene/MeOH mixture in Sephadex gel'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0583P)^2^+30.8756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6476
_reflns_number_total             6867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04969d2.cif
_cod_data_source_block           m-VOTrPP2
_cod_depositor_comments
'Adding full bibliography for 1567970--1567972.cif.'
_cod_database_code               1567972
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.629
_shelx_estimated_absorpt_t_min   0.184
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: V2(0.85) O2(0.85) C45(0.5) C46(0.5) C48(0.5) V1(0.15) O1(0.15)
 C54(0.5) C49(0.5) C51(0.5) C53(0.5) C52(0.5) C44(0.5) C40(0.5) C42(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C19(H19), C14(H14), C3(H3), C4(H4), C26(H26), C36(H36),
 C20(H20), C11(H11), C37(H37), C9(H9), C12(H12), C8(H8), C10(H10), C21(H21),
 C23(H23), C22(H22), C34(H34), C32(H32), C30(H30), C31(H31), C33(H33)
;
_shelx_res_checksum              93005
_olex2_submission_special_instructions 'No special instructions were received'