Ferromagnetic interactions in the first dicubane-type complex involving cyanate ligand: [Co4(dpk-OH)2(dpk-OMe)2(NCO)4]
Barandika, M. Gotzone; Cortés, Roberto; Serna, Zurine; Lezama, Luis; Rojo, Teófilo; Urtiaga, M. Karmele; Arriortua, M. Isabel; Chemical Communications  (2001) 45–; doi:10.1039/b008256m

data_7115101
_publ_section_title
;
 Ferromagnetic interactions in the first dicubane-type complex involving
 cyanate ligand: [Co4(dpk-OH)2(dpk-OMe)2(NCO)4]
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              45
_journal_paper_doi               10.1039/b008256m
_journal_year                    2001
_chemical_formula_sum            'C25 H20 Co2 N6 O6'
_chemical_formula_weight         618.33
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.575(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0395(13)
_cell_length_b                   12.3033(13)
_cell_length_c                   19.3648(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2618.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_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  0.1483
_diffrn_reflns_av_sigmaI/netI    0.2575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14672
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.319
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.728
_refine_ls_shift/su_mean         0.129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                2375
_reflns_number_total             6653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008256m.txt
_cod_data_source_block           val(CodpkNCO)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2618.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115101