Co4(OH)2(C10H16O4)3 Metal-Organic Framework: Slow Magnetic Relaxation in the Ordered Phase of Magnetic Chains
Romain Sibille; Thomas Mazet; Bernard Malaman; Thomas Gaudisson; Michel François; Inorganic Chemistry 51 (2012) 2885–2892; doi:10.1021/ic2020995

data_4328481
_publ_section_title
;
 Co4(OH)2(C10H16O4)3 Metal-Organic Framework: Slow Magnetic Relaxation in
 the Ordered Phase of Magnetic Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2885
_journal_page_last               2892
_journal_paper_doi               10.1021/ic2020995
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C15 H25 Co2 O7'
_chemical_formula_weight         435.21
_chemical_name_common            Cobalt(II)-hydroxy-sebacate
_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                 101.504(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1992(14)
_cell_length_b                   4.9120(4)
_cell_length_c                   22.877(2)
_cell_measurement_reflns_used    3332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6579
_cell_measurement_theta_min      3.2784
_cell_volume                     1673.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -12.00   77.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002   37.0000  -60.0000 89

  2 omega  -21.00   78.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002   77.0000 -180.0000 99

  3 omega    5.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002 -124.0000  -75.0000 45

  4 omega  -57.00   46.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002  -77.0000  -30.0000 103

  5 omega -100.00  -55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.2502  179.0000    0.0000 45

  6 omega -100.00  -55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.2502  179.0000 -180.0000 45

  7 omega  -64.00   39.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002  -37.0000  120.0000 103

  8 omega   34.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002  179.0000   90.0000 42

  9 omega  -14.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5002   37.0000   90.0000 103

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0338986000
_diffrn_orient_matrix_UB_12      -0.0253980000
_diffrn_orient_matrix_UB_13      0.0255897000
_diffrn_orient_matrix_UB_21      -0.0320782000
_diffrn_orient_matrix_UB_22      0.0147423000
_diffrn_orient_matrix_UB_23      0.0184547000
_diffrn_orient_matrix_UB_31      -0.0094631000
_diffrn_orient_matrix_UB_32      -0.1412953000
_diffrn_orient_matrix_UB_33      -0.0026700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20974
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                1700
_reflns_number_total             2841
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2020995_si_002.cif
_cod_data_source_block           co_c10
_cod_original_cell_volume        1673.6(3)
_cod_database_code               4328481