Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear spin qudit
Gimeno, Ignacio; Urtizberea, Ainhoa; Román-Roche, Juan; Zueco, David; Camón, Agustín; Alonso, Pablo J.; Roubeau, Olivier; Luis, Fernando; Chemical Science 12 (2021) 5621–5630; doi:10.1039/D1SC00564B

data_1561101
_publ_section_title
;
 Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear
 spin qudit
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5621
_journal_page_last               5630
_journal_paper_doi               10.1039/D1SC00564B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C56 H46 N4 O8'
_chemical_formula_sum            'C56 H46 N4 O8'
_chemical_formula_weight         902.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.992(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0183(15)
_cell_length_b                   10.8486(18)
_cell_length_c                   22.331(3)
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_cell_volume                     2181.8(6)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\f and \w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13440
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.826
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+3.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3304
_reflns_number_total             3693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00564b2.cif
_cod_data_source_block           orz237a
_cod_depositor_comments
'Adding full bibliography for 1561101--1561103.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561101
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
_shelx_res_checksum              42023
_shelx_hkl_checksum              53148