Multiple Areas of Magnetic Bistability in the Topological Ferrimagnet [Co3(NC5H3(CO2)2-2,5)2(μ3-OH)2(OH2)2]
Simon M. Humphrey; Paul T. Wood; Journal of the American Chemical Society 126 (2004) 13236–13237; doi:10.1021/ja046351l

data_4113055
_publ_section_title
;
 Multiple Areas of Magnetic Bistability in the Topological Ferrimagnet
 [Co3(NC5H3(CO2)2-2,5)2(\m3-OH)2(OH2)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13236
_journal_page_last               13237
_journal_paper_doi               10.1021/ja046351l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H12 Co3 N2 O12'
_chemical_formula_sum            'C14 H12 Co3 N2 O12'
_chemical_formula_weight         577.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6239(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6426(2)
_cell_length_b                   11.3188(4)
_cell_length_c                   22.6559(10)
_cell_measurement_reflns_used    16300
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1701.63(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_description       'square rod'
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.671
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+30.4900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                2259
_reflns_number_total             2859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046351lsi20040624_050254.cif
_cod_data_source_block           pw0226
_cod_database_code               4113055