Di- and trinuclear Co<small><sup>II</sup></small> complexes of a bis-β-diketone ligand with variable conformation: structure and magnetic studies
Guillem Aromí; Helen Stoeckli-Evans; Simon J. Teat; Joan Cano; Joan Ribas; Journal of Materials Chemistry 16 (2006) 2635–; doi:10.1039/b602831d

data_7203335
_publ_section_title
;
 Di- and trinuclear Co<small><sup>II</sup></small> complexes of a
 bis-\b-diketone ligand with variable conformation: structure and
 magnetic studies
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2635
_journal_paper_doi               10.1039/b602831d
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C75 H54 Co3 O15'
_chemical_formula_weight         1371.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.075(9)
_cell_angle_beta                 106.062(9)
_cell_angle_gamma                106.923(7)
_cell_formula_units_Z            2
_cell_length_a                   14.979(4)
_cell_length_b                   15.001(4)
_cell_length_c                   16.832(8)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      3.06
_cell_volume                     3085.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6897
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24618
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.723
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1250
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                9942
_reflns_number_total             11869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b602831d.txt
_cod_data_source_block           ga102
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203335