Neutron Diffraction Studies of the Molecular Compound [Co2(bta)]n (H4bta =1,2,4,5-Benzenetetracarboxylic Acid): In the Quest of Canted Ferromagnetism
Oscar Fabelo; Laura Cañadillas-Delgado; Jorge Pasán; Pau Díaz-Gallifa; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Inés Puente Orench; Javier Campo; Juan Rodríguez-Carvajal; Inorganic Chemistry 52 (2013) 12818–12827; doi:10.1021/ic402186p

data_4336655
_publ_contact_author_address
;Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_fax         +34922318320
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_contact_author_phone       +34922318300
_publ_section_title
;
 Neutron Diffraction Studies of the Molecular Compound [Co2(bta)]n (H4bta
 =1,2,4,5-Benzenetetracarboxylic Acid): In the Quest of Canted
 Ferromagnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12818
_journal_page_last               12827
_journal_paper_doi               10.1021/ic402186p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C10 H2 Co2 O8'
_chemical_formula_weight         367.98
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 115.763(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1453(5)
_cell_length_b                   17.4650(9)
_cell_length_c                   4.5525(5)
_cell_measurement_temperature    100(2)
_cell_volume                     440.04(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            928
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_type   twinabs
_exptl_absorpt_process_details
'Sheldrick, G.M. TWINABS University of Gottingen 2002.'
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0390P)^2^+3.5280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                873
_reflns_number_total             928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402186p_si_002.cif
_cod_data_source_block           twin_hklf5
_cod_original_cell_volume        440.04(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4336655