Scaling Up Electronic Spin Qubits into a Three-Dimensional Metal-Organic Framework.
Yamabayashi, Tsutomu; Atzori, Matteo; Tesi, Lorenzo; Cosquer, Goulven; Santanni, Fabio; Boulon, Marie-Emmanuelle; Morra, Elena; Benci, Stefano; Torre, Renato; Chiesa, Mario; Sorace, Lorenzo; Sessoli, Roberta; Yamashita, Masahiro; Journal of the American Chemical Society 140 (2018) 12090–12101; doi:10.1021/jacs.8b06733

data_4132809
_publ_section_title
;
 Scaling Up Electronic Spin Qubits into a Three-Dimensional Metal-Organic
 Framework.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12090
_journal_page_last               12101
_journal_paper_doi               10.1021/jacs.8b06733
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 N4 O Ti'
_chemical_formula_sum            'C44 H28 N4 O Ti'
_chemical_formula_weight         676.60
_chemical_name_common            'Titanyl Tetraphenylporphyrin'
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3796(2)
_cell_length_b                   13.3796(2)
_cell_length_c                   9.7766(3)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9630
_cell_measurement_theta_min      5.5630
_cell_volume                     1750.15(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4781
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.509
_diffrn_reflns_theta_min         5.605
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0944P)^2^+0.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.656
_reflns_Friedel_fraction_max     0.626
_reflns_number_gt                1223
_reflns_number_total             1424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06733_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132809
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.382
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              48543
_shelx_hkl_checksum              7086