Synthesis, characterization, and single-molecule metamagnetism of new Co(ii) polynuclear complexes of pyridine-2-ylmethanol.
Pattacini, Roberto; Teo, Peili; Zhang, Jun; Lan, Yanhua; Powell, Annie K.; Nehrkorn, Joscha; Waldmann, Oliver; Hor, T. S. Andy; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10526–10534; doi:10.1039/c1dt10631g

data_7016722
_publ_section_title
;
 Synthesis, characterization, and single-molecule metamagnetism of new
 Co(ii) polynuclear complexes of pyridine-2-ylmethanol.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10526
_journal_page_last               10534
_journal_paper_doi               10.1039/c1dt10631g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H36 Cl2 Co4 N6 O6, C H2 Cl2'
_chemical_formula_sum            'C37 H38 Cl4 Co4 N6 O6'
_chemical_formula_weight         1040.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                89.128(4)
_cell_angle_beta                 65.639(4)
_cell_angle_gamma                76.750(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5440(8)
_cell_length_b                   10.7320(9)
_cell_length_c                   11.2030(8)
_cell_measurement_reflns_used    13468
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1013.41(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6414
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3234
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10631g.txt
_cod_data_source_block           Compound3
_cod_original_cell_volume        1013.41(14)
_cod_database_code               7016722