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_1567971
_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         '0.25(C76 H46 N8 O2 V2)'
_chemical_formula_sum            'C19 H11.5 N2 O0.5 V0.5'
_chemical_formula_weight         301.27
_chemical_name_common            '[VO(TrPP)]2'
_chemical_name_systematic
((m2-5,5',10,10',15,15'-triphenyl-20,20'-bisporphyrinato)-di-oxovanadium(iv))
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_Hall           'C 2 -2c'
_space_group_name_H-M_alt        'C c c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-23
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.8648(13)
_cell_length_b                   27.1717(13)
_cell_length_c                   11.4881(6)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    104.0
_cell_measurement_theta_max      72.83
_cell_measurement_theta_min      5.33
_cell_volume                     6513.0(6)
_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      104.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55014
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.046
_diffrn_reflns_theta_min         2.670
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.1114 after correction.
The Ratio of minimum to maximum transmission is 0.5548.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red/purple'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2480
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/acetone'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1386P)^2^+19.1565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6227
_reflns_number_total             6422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04969d2.cif
_cod_data_source_block           ortho_votrpp2
_cod_depositor_comments
'Adding full bibliography for 1567970--1567972.cif.'
_cod_original_formula_sum        'C19 H11.50 N2 O0.50 V0.50'
_cod_database_code               1567971
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.485
_shelx_estimated_absorpt_t_min   0.333
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.603(14)
 0.397(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: V2(0.75) O2(0.75) V1(0.25) O1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C12(H12), C13(H13), C38(H38), C8(H8), C22(H22),
 C18(H18), C28(H28), C34(H34), C17(H17), C35(H35), C36(H36), C37(H37), C26(H26),
  C32(H32), C23(H23), C29(H29), C25(H25), C24(H24), C31(H31), C30(H30)
;
_shelx_res_checksum              81545
_olex2_submission_special_instructions 'No special instructions were received'