Effect of structural isomerism on magnetic dynamics: from single-molecule magnet to single-chain magnet.
Wang, Ting-Ting; Ren, Min; Bao, Song-Song; Liu, Bin; Pi, Li; Cai, Zhong-Sheng; Zheng, Ze-Hua; Xu, Zhong-Li; Zheng, Li-Min; Inorganic chemistry 53 (2014) 3117–3125; doi:10.1021/ic403042p

data_4337611
_publ_section_title
;
 Effect of structural isomerism on magnetic dynamics: from single-molecule
 magnet to single-chain magnet.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3117
_journal_page_last               3125
_journal_paper_doi               10.1021/ic403042p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H33 F Mn2 N4 O7 P, Cl O4'
_chemical_formula_sum            'C76 H66 Cl2 F2 Mn4 N8 O22 P2'
_chemical_formula_weight         1833.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.551(6)
_cell_angle_beta                 110.280(5)
_cell_angle_gamma                100.085(6)
_cell_formula_units_Z            1
_cell_length_a                   10.314(4)
_cell_length_b                   13.464(6)
_cell_length_c                   14.790(6)
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.18
_cell_volume                     1838.8(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.1967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3149
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403042p_si_003.cif
_cod_data_source_block           ww1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337611