Synthesis and magnetostructural characterization of two ferromagnetic nickel(II) dimers
Barandika, M. Gotzone; Cortés, Roberto; Lezama, Luis; Urtiaga, M. Karmele; Arriortua, M. Isabel; Rojo, Teófilo; Journal of the Chemical Society, Dalton Transactions  (1999) 2971–; doi:10.1039/a903558c

data_7027528
_publ_section_title
;
 Synthesis and magnetostructural characterization of two ferromagnetic
 nickel(II) dimers
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2971
_journal_paper_doi               10.1039/a903558c
_journal_year                    1999
_chemical_formula_sum            'C15 H12 N9 Ni O0.5'
_chemical_formula_weight         385.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.979(3)
_cell_length_b                   7.7330(10)
_cell_length_c                   20.117(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3263.6(9)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4716
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.212
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1576
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0675
_refine_ls_shift/esd_max         2.968
_refine_ls_shift/esd_mean        0.148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+4.2537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2251
_refine_ls_wR_factor_obs         0.1891
_reflns_number_observed          2185
_reflns_number_total             2433
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903558csup1.cif
_cod_data_source_block           nitn3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+4.2537P] 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^)+(0.1473P)^2^+4.2537P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H12 N9 Ni O0.50'
_cod_database_code               7027528