Single-Chain Magnets Constructed by Using the Strict Orthogonality of Easy-Planes: Use of Structural Flexibility to Control the Magnetic Properties
Takashi Kajiwara; Hiroki Tanaka; Motohiro Nakano; Shinya Takaishi; Yasuhiro Nakazawa; Masahiro Yamashita; Inorganic Chemistry 49 (2010) 8358–8370; doi:10.1021/ic100843k

data_4316493
_publ_section_title
;
 Single-Chain Magnets Constructed by Using the Strict Orthogonality of
 Easy-Planes: Use of Structural Flexibility to Control the Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8358
_journal_page_last               8370
_journal_paper_doi               10.1021/ic100843k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C56 H55 Cl3 Fe2 N10 O25.5'
_chemical_formula_weight         1494.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.120(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5869(13)
_cell_length_b                   24.806(3)
_cell_length_c                   40.164(4)
_cell_measurement_temperature    100(2)
_cell_volume                     12522(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1619
_diffrn_reflns_av_sigmaI/netI    0.3087
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            80535
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
G. M. Sheldrick,  SADABS.  Program for Empirical Absorption 
Correction of Area Detector Data; University of Gottingen, 
Germany, 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1571
_refine_ls_number_reflns         24602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                8520
_reflns_number_total             24602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100843k_si_002_4.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C56 H55 Cl3 Fe2 N10 O25.50'
_cod_database_code               4316493