Slow magnetic relaxation in a mononuclear 8-coordinate Fe(ii) complex.
Xiang, Jing; Liu, Jia-Jia; Chen, Xiao-Xiang; Jia, Li-Hui; Yu, Fei; Wang, Bing-Wu; Gao, Song; Lau, Tai-Chu; Chemical communications (Cambridge, England) 53 (2017) 1474–1477; doi:10.1039/c6cc09801k

data_7119590
_publ_section_title
;
 Slow magnetic relaxation in a mononuclear 8-coordinate Fe(ii) complex.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1474
_journal_page_last               1477
_journal_paper_doi               10.1039/c6cc09801k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C16 H14 Cl Fe0.5 N2 O9'
_chemical_formula_weight         441.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-07 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.27(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.891(9)
_cell_length_b                   10.538(2)
_cell_length_c                   19.245(6)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.1950
_cell_measurement_theta_min      4.7800
_cell_volume                     3694(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11618
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.958
_diffrn_reflns_theta_max         66.957
_diffrn_reflns_theta_min         4.792
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.364
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     732
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1394
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09801k2.cif
_cod_data_source_block           exp_6679
_cod_original_formula_sum        'C16 H14 Cl Fe0.50 N2 O9'
_cod_database_code               7119590
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              87244
_shelx_hkl_checksum              53977