Divalent metal ions modulated strong frustrated M(ii)-Fe(iii)3O (M = Fe, Mn, Mg) chains with metamagnetism only in a mixed valence iron complex.
Wu, Qi-Long; Han, Song-De; Wang, Qing-Lun; Zhao, Jiong-Peng; Ma, Feng; Jiang, Xue; Liu, Fu-Chen; Bu, Xian-He; Chemical communications (Cambridge, England) 51 (2015) 15336–15339; doi:10.1039/c5cc05481h

data_7117888
_publ_section_title
;
 Divalent metal ions modulated strong frustrated M(ii)-Fe(iii)3O (M = Fe,
 Mn, Mg) chains with metamagnetism only in a mixed valence iron complex.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15336
_journal_page_last               15339
_journal_paper_doi               10.1039/c5cc05481h
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C18 H30 Fe7 N2 O40'
_chemical_formula_weight         1305.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.35(3)
_cell_angle_beta                 97.42(3)
_cell_angle_gamma                92.39(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8366(14)
_cell_length_b                   10.967(2)
_cell_length_c                   14.884(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1025.9(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC'2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w 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  0.0788
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8745
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.534
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+3.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                2774
_reflns_number_total             3599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05481h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1026.0(4)
_cod_database_code               7117888