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_7117932
_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            'C72 H76 Dy2 N18 O26'
_chemical_formula_weight         1934.50
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   other
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-03 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0390(3)
_cell_length_b                   21.8260(4)
_cell_length_c                   16.5559(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3980.47(15)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26568
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.312
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0304P)^2^+4.4690P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                7980
_reflns_number_total             8942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07073b2.cif
_cod_data_source_block           dym1
_cod_database_code               7117932
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.581
_shelxl_version_number           2013-2
_shelx_res_checksum              48237
_shelx_hkl_checksum              61111