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_7117889
_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 Fe6 Mn N2 O40'
_chemical_formula_weight         1304.48
_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   mixed
_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                111.14(3)
_cell_angle_beta                 97.28(3)
_cell_angle_gamma                92.22(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8216(14)
_cell_length_b                   10.968(2)
_cell_length_c                   14.889(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1026.3(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.1054
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_laue_measured_fraction_full 0.902
_diffrn_reflns_laue_measured_fraction_max 0.902
_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            7750
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    2.487
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       block
_exptl_crystal_F_000             653
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.1391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+59.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2640
_reflns_number_total             3261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05481h2.cif
_cod_data_source_block           2
_cod_database_code               7117889