Strong Antiferromagnetic Interaction in a 3D Copper-Organic Framework and Spin-glass-like Behaviour in a 1D Nickel Compound
Liao, Shengyun; Li, Tianhao; Tian, Jin-Lei; Yang, Linyan; Gu, Wen; Liu, Xin; RSC Advances  (2014) –; doi:10.1039/c4ra02942a

data_7216767
_publ_section_title
;
 Strong Antiferromagnetic Interaction in a 3D Copper-Organic Framework and
 Spin-glass-like Behaviour in a 1D Nickel Compound
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/c4ra02942a
_journal_year                    2014
_chemical_formula_sum            'C22 H36 N6 Ni3 O26'
_chemical_formula_weight         976.70
_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                82.523(10)
_cell_angle_beta                 82.286(10)
_cell_angle_gamma                71.561(9)
_cell_formula_units_Z            1
_cell_length_a                   6.958(2)
_cell_length_b                   10.909(4)
_cell_length_c                   11.877(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.96992
_cell_measurement_theta_min      6.202400
_cell_volume                     843.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5590
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2473
_reflns_number_total             2951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02942a2.cif
_cod_data_source_block           c101124a2
_cod_original_cell_volume        843.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216767