Ferromagnetic Polarization: The Quantum Picture of Switching On/Off Single-Molecule Magnetism.
Cao, Fan; Wei, Rong-Min; Li, Jing; Yang, Li; Han, Yuan; Song, You; Dou, Jian-Min; Inorganic chemistry 55 (2016) 5914–5923; doi:10.1021/acs.inorgchem.6b00255

data_4347506
_publ_section_title
;
 Ferromagnetic Polarization: The Quantum Picture of Switching On/Off
 Single-Molecule Magnetism.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5914
_journal_page_last               5923
_journal_paper_doi               10.1021/acs.inorgchem.6b00255
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'2(C44 H28 Mn4 N12 O20 W Y), 0.25(O16 W4), 10(C8 H20 N), 2(C2 H3 N)'
_chemical_formula_sum            'C172 H262 Mn8 N36 O44 W3 Y2'
_chemical_formula_weight         4707.07
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9060(8)
_cell_length_b                   14.9060(8)
_cell_length_c                   52.534(3)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.648
_cell_measurement_theta_min      2.3265
_cell_volume                     11672.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            40292
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_T_max  0.7746
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             4796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_platon_squeeze_details
; 
 the unit cell contains four tetraethylammonium ions which have treated as a diffuse 
 contribution to the overall scattering without specific atom positions by 
 SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     873
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0511
_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^)+(0.1039P)^2^+28.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                5423
_reflns_number_total             6835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00255_si_002.cif
_cod_data_source_block           Mn4YW
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        11672.4(11)
_cod_original_sg_symbol_H-M      'I4/m  '
_cod_database_code               4347506