3- and 4-(α-diazobenzyl)pyridine-N-oxides as photoresponsive magnetic couplers for 2p-4f heterospin systems: formation of carbene-Tb(III) and carbene-Dy(III) single-molecule magnets.
Murashima, Kensuke; Karasawa, Satoru; Yoza, Kenji; Inagaki, Yuji; Koga, Noboru; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7067–7077; doi:10.1039/c6dt00420b

data_7038857
_publ_section_title
;
 3- and 4-(\a-diazobenzyl)pyridine-N-oxides as photoresponsive magnetic
 couplers for 2p-4f heterospin systems: formation of carbene-Tb(III) and
 carbene-Dy(III) single-molecule magnets.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7067
_journal_page_last               7077
_journal_paper_doi               10.1039/c6dt00420b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C74 H44 Cl6 F18 N6 O14 S6 Tb2'
_chemical_formula_weight         2306.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1740(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9961(9)
_cell_length_b                   16.7164(10)
_cell_length_c                   17.1809(10)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.68
_cell_volume                     4281.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20974
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     1374
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+16.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7204
_reflns_number_total             7976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00420b2.cif
_cod_data_source_block           2d_Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038855--7038859.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038857