Modulation of single-molecule magnet behaviour via photochemical [2+2] cycloaddition
Long-Fei Wang; Jiang-Zhen Qiu; Jun-Liang Liu; Yan-Cong Chen; Jian-Hua Jia; Jesus Jover; Eliseo Ruiz; Ming-Liang Tong; Chem.Commun. 51 (2015) 15358–; doi:10.1039/C5cc07073B

data_7117931
_publ_section_title
;
 Modulation of single-molecule magnet behaviour via photochemical [2+2]
 cycloaddition
;
_journal_name_full               Chem.Commun.
_journal_page_first              15358
_journal_paper_doi               10.1039/C5cc07073B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C36 H38 Dy N9 O13'
_chemical_formula_weight         967.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-03 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0970(7)
_cell_length_b                   22.1612(16)
_cell_length_c                   16.3266(11)
_cell_measurement_reflns_used    16656
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.645
_cell_measurement_theta_min      3.025
_cell_volume                     4014.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17041
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.7381
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.102
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+2.8930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6202
_reflns_number_total             7559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07073b2.cif
_cod_data_source_block           dym
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7117931