Synthesis, Structure, and Magnetic Properties of Two New Ferromagnetic/Antiferromagnetic One-Dimensional Nickel(II) Complexes. Magnetostructural Correlations
Montserrat Monfort; Immaculada Resino; Joan Ribas; Xavier Solans; Merce Font-Bardia; Pierre Rabu; Marc Drillon; Inorganic Chemistry 39 (2000) 2572–2576; doi:10.1021/ic991366j

data_4321040
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Two New
 Ferromagnetic/Antiferromagnetic One-Dimensional Nickel(II) Complexes.
 Magnetostructural Correlations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2572
_journal_page_last               2576
_journal_paper_doi               10.1021/ic991366j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C14 H20 N16 Ni2'
_chemical_formula_weight         529.88
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.299(5)
_cell_length_b                   14.3075(15)
_cell_length_c                   12.604(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2124.1(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6170
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.813
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.638
_refine_ls_goodness_of_fit_obs   0.532
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.688
_refine_ls_restrained_S_obs      0.532
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_obs          0.0317
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+3.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1500
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          4052
_reflns_number_total             6170
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991366j_2.cif
_cod_data_source_block           '[Ni(2-aminoethylpyridine)(N3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+3.1152P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+3.1152P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321040