Spin Switching via Targeted Structural Distortion
Constantinos J. Milios; Alina Vinslava; Wolfgang Wernsdorfer; Alessandro Prescimone; Peter A. Wood; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin; Journal of the American Chemical Society 129 (2007) 6547–6561; doi:10.1021/ja070411g

data_4109427
_publ_contact_author_email       P.A.Wood@sms.ed.ac.uk
_publ_contact_author_name        'Peter A. Wood'
_publ_section_title
;
 Spin Switching via Targeted Structural Distortion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6547
_journal_page_last               6561
_journal_paper_doi               10.1021/ja070411g
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'C. Milios'
_chemical_formula_moiety         '[Mn3O(EtSaO)3(EtO)2(PhAc)(H2O)].(EtOH)'
_chemical_formula_sum            'C40 H52 Mn3 N3 O13'
_chemical_formula_weight         947.65
_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
_audit_creation_date             06-07-26
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                71.488(4)
_cell_angle_beta                 82.305(4)
_cell_angle_gamma                68.687(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4947(9)
_cell_length_b                   13.2846(9)
_cell_length_c                   14.5047(11)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2126.4(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49242
_diffrn_reflns_theta_full        28.139
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         1.481
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2006/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method
;
Recrystallisation by evaporation of ethanol solution.
;
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000473
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 36.5 55.6 31.8 13.0 2.54 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1033
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.1033
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8011
_reflns_number_total             11741
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4647(4)
_cod_data_source_file            ja070411gsi20070119_061859.cif
_cod_data_source_block           eb6101
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H104 Mn6 N6 O26'
_cod_original_formula_weight         1895.30
_cod_original_formula_moiety       '[Mn6O2(EtSaO)6(EtO)4(PhAc)2(H2O)2].2(EtOH)'
_cod_original_formula_units_Z            1
_cod_database_code               4109427