Single-ion magnet behaviour of heptacoordinated Fe(II) complexes: on the importance of supramolecular organization
Arun Kumar Bar; Celine Pichon; Nayanmoni Gogoi; Carine Duhayon; S. Ramasesha; Jean-Pascal Sutter; Chem.Commun. 51 (2015) 3616–; doi:10.1039/C4cc10182K

data_7116560
_publ_section_title
;
 Single-ion magnet behaviour of heptacoordinated Fe(II) complexes: on the
 importance of supramolecular organization
;
_journal_name_full               Chem.Commun.
_journal_page_first              3616
_journal_paper_doi               10.1039/C4cc10182K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C23 H21 Cl2 Fe1 N5 O2'
_chemical_formula_sum            'C23 H21 Cl2 Fe N5 O2'
_chemical_formula_weight         526.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.557(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6132(4)
_cell_length_b                   13.1321(6)
_cell_length_c                   22.5986(10)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    180
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     2423.22(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10233
_diffrn_reflns_theta_full        32.964
_diffrn_reflns_theta_max         35.446
_diffrn_reflns_theta_min         1.901
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0012381
_refine_ls_shift/su_mean         0.0000622
_refine_ls_structure_factor_coef F
_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: 
 0.507 0.409 0.256 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0436
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0327
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                8550
_reflns_number_total             10233
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0275
_oxford_reflns_number_all        10214
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4cc10182k2.cif
_cod_data_source_block           cpd2
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C23 H21 Cl2 Fe1 N5 O2'
_cod_database_code               7116560