3d-3d-4f Chain Complexes Constructed Using the Dinuclear Metallacyclic Complex [Ni2(mbpb)3]2- [H2mbpb = 1,3-Bis(pyridine-2-carboxamide)benzene] as a Ligand: Synthesis, Structures, and Magnetic Properties
Enrique Colacio; María A. Palacios; Antonio Rodríguez-Diéguez; Antonio J. Mota; Juan Manuel Herrera; Duane Choquesillo-Lazarte; Rodolphe Clérac; Inorganic Chemistry 49 (2010) 1826–1833; doi:10.1021/ic9021867

data_4314861
_publ_contact_author_address
;
Departamento de Qu\'imica Inorg\'anica, Facultad de Ciencias,
c/ Severo Ochoa s/n, 18071 Granada, Spain
;
_publ_contact_author_email       antonio5@ugr.es
_publ_contact_author_fax         '34 958 248526'
_publ_contact_author_name        'Antonio Rodr\'iquez-Di\'eguez'
_publ_contact_author_phone       '34 958 243236'
_publ_section_title
;
 3d-3d-4f Chain Complexes Constructed Using the Dinuclear Metallacyclic
 Complex [Ni2(mbpb)3]2- [H2mbpb = 1,3-Bis(pyridine-2-carboxamide)benzene]
 as a Ligand: Synthesis, Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1826
_journal_page_last               1833
_journal_paper_doi               10.1021/ic9021867
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C55 H36 Dy F3 N12 Ni2 O21 S'
_chemical_formula_weight         1569.94
_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                 90.288(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9029(7)
_cell_length_b                   16.9341(10)
_cell_length_c                   28.3232(17)
_cell_measurement_temperature    150(2)
_cell_volume                     6188.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3174
_diffrn_reflns_av_sigmaI/netI    0.7095
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38557
_diffrn_reflns_theta_full        89.19
_diffrn_reflns_theta_max         89.19
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    8.216
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.3194
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         13838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.3022
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          2.019
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                2663
_reflns_number_total             13838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021867_si_004_1.cif
_cod_data_source_block           mp325dy
_cod_database_code               4314861