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_7119228
_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            'C53 H38 N6 O20 Zn2'
_chemical_formula_weight         1209.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13376n
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-25 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.596(8)
_cell_length_b                   15.279(3)
_cell_length_c                   23.600(5)
_cell_measurement_temperature    293(2)
_cell_volume                     13648(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1379
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60601
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         15586
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0783
_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^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                5974
_reflns_number_total             15586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09801k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7119228.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7119228