Weak M(II)-Azide-4,4'-Bipy Ferromagnets Based on Unusual Diamondoid (M = Mn) and 2D Arrays (M = Co, Ni)
Susana Martín; M. Gotzone Barandika; Luis Lezama; J. Luis Pizarro; Zurine E. Serna; J. Ignacio Ruiz de Larramendi; M. Isabel Arriortua; Teófilo Rojo; Roberto Cortés; Inorganic Chemistry 40 (2001) 4109–4115; doi:10.1021/ic001067q

data_4320036
_publ_contact_author
;
   Prof. Roberto 'Cort\'es
   Dpto. Qu\'imica Inorg\'anica
   Universidad del Pa\'is Vasco
   Apartado 450
   01080 Vitoria
   Spain
;
_publ_contact_author_email       qipcomor@lg.ehu.es
_publ_contact_author_fax         '34 45 134762'
_publ_contact_author_phone       '34 45 013008'
_publ_section_title
;
 Weak M(II)-Azide-4,4'-Bipy Ferromagnets Based on Unusual Diamondoid (M =
 Mn) and 2D Arrays (M = Co, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4115
_journal_paper_doi               10.1021/ic001067q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Mn N8'
_chemical_formula_weight         295.18
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.229(2)
_cell_length_b                   8.229(2)
_cell_length_c                   16.915(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1145.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2945
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.151
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                1130
_reflns_number_total             1310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001067q.cif
_cod_data_source_block           mn44tet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320036