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_4337612
_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         '2(C38 H33 F Mn2 N4 O7 P),2(Cl O4), C H4 O'
_chemical_formula_sum            'C77 H70 Cl2 F2 Mn4 N8 O23 P2'
_chemical_formula_weight         1866.01
_chemical_name_systematic
; 
 ? 
;
_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                69.045(2)
_cell_angle_beta                 79.784(2)
_cell_angle_gamma                88.200(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8532(15)
_cell_length_b                   13.2141(18)
_cell_length_c                   14.515(2)
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.46
_cell_volume                     1912.0(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0735P)^2^+0.8658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5433
_reflns_number_total             6675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403042p_si_002.cif
_cod_data_source_block           168
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337612