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_7216766
_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            'C10 H7 Cu N3 O5'
_chemical_formula_weight         312.73
_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                106.785(3)
_cell_angle_beta                 93.694(3)
_cell_angle_gamma                94.284(3)
_cell_formula_units_Z            8
_cell_length_a                   10.3314(15)
_cell_length_b                   12.3196(18)
_cell_length_c                   19.042(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      54.96926
_cell_measurement_theta_min      6.184356
_cell_volume                     2304.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                7668
_reflns_number_total             10233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02942a2.cif
_cod_data_source_block           c111206b
_cod_original_cell_volume        2304.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216766