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_4321039
_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            'C4 H12 N8 Ni'
_chemical_formula_weight         230.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.324(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.569(2)
_cell_length_b                   7.331(4)
_cell_length_c                   12.9072(8)
_cell_measurement_temperature    293(2)
_cell_volume                     931.6(5)
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2815
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.053
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             480
_refine_diff_density_max         0.692
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0131(28)
_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   1.050
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0971
_refine_ls_wR_factor_obs         0.0849
_reflns_number_observed          2324
_reflns_number_total             2714
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991366j_1.cif
_cod_data_source_block           '[Ni(N,N-dimethylethylenediamine)(N3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] 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^)+(0.0642P)^2^+0.0000P] 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               4321039