A Highly Anisotropic Cobalt(II)-Based Single-Chain Magnet: Exploration of Spin Canting in an Antiferromagnetic Array
Andrei V. Palii; Oleg S. Reu; Sergei M. Ostrovsky; Sophia I. Klokishner; Boris S. Tsukerblat; Zhong-Ming Sun; Jiang-Gao Mao; Andrey V. Prosvirin; Han-Hua Zhao; Kim R. Dunbar; Journal of the American Chemical Society 130 (2008) 14729–14738; doi:10.1021/ja8050052

data_4108596
_publ_section_title
;
 A Highly Anisotropic Cobalt(II)-Based Single-Chain Magnet: Exploration of
 Spin Canting in an Antiferromagnetic Array
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14729
_journal_page_last               14738
_journal_paper_doi               10.1021/ja8050052
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C10 H17 Co N O7 P2'
_chemical_formula_weight         384.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.621(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3540(13)
_cell_length_b                   29.211(4)
_cell_length_c                   6.2171(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1419.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4276
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        &lt;1.0%
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       brick
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0699
_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=3D1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.3960P] where
P=3D(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                1519
_reflns_number_total             2466
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ja8050052_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1420.0(4)
_cod_database_code               4108596