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_7027527
_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            'C30 H26 Cl N15 Ni2 O6'
_chemical_formula_weight         845.53
_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
_cell_angle_alpha                85.54(2)
_cell_angle_beta                 78.49(2)
_cell_angle_gamma                72.030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.179(2)
_cell_length_b                   10.8000(10)
_cell_length_c                   16.866(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1728.0(5)
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10579
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.235
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             864
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         1.371
_refine_ls_shift/esd_mean        0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         0.1276
_reflns_number_observed          6891
_reflns_number_total             10050
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903558csup1.cif
_cod_data_source_block           niclo4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0520P] 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^)+(0.0893P)^2^+0.0520P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1728.0(4)
_cod_database_code               7027527