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_4316490
_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            'C27 H25 Cl3 Fe2 N9 O22'
_chemical_formula_weight         1045.61
_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                 90.469(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.701(3)
_cell_length_b                   18.414(4)
_cell_length_c                   15.352(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3873.0(14)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_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  0.1578
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21541
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.6267
_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            bkack
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+12.6997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                3402
_reflns_number_total             5918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100843k_si_002_1.cif
_cod_data_source_block           Complex1
_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_cell_volume        3872.9(15)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4316490