Using pyridine amidoximes in 3d-metal cluster chemistry: a novel ferromagnetic Ni12 complex from the use of pyridine-2-amidoxime
Papatriantafyllopoulou, Constantina; Jones, Leigh F.; Nguyen, Tuyen D.; Matamoros-Salvador, Nuria; Cunha-Silva, Luís; Almeida Paz, Filipe A.; Rocha, João; Evangelisti, Marco; Brechin, Euan K.; Perlepes, Spyros P.; Dalton Transactions  (2008) 3153–3155; doi:10.1039/b802927j

data_7004122
_publ_section_title
;
 Using pyridine amidoximes in 3d-metal cluster chemistry: a novel
 ferromagnetic Ni12 complex from the use of pyridine-2-amidoxime
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3153
_journal_page_last               3155
_journal_paper_doi               10.1039/b802927j
_journal_year                    2008
_chemical_formula_moiety         'C74 H74 C12 N36 Ni12 O14, 5(C H4 O), 4(Cl)'
_chemical_formula_sum            'C79 H94 Cl6 N36 Ni12 O19'
_chemical_formula_weight         2769.12
_chemical_name_systematic
;
?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '09 january 2008'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                60.525(2)
_cell_angle_beta                 73.084(3)
_cell_angle_gamma                69.854(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8718(8)
_cell_length_b                   15.1738(7)
_cell_length_c                   15.3809(8)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.72
_cell_volume                     2805.3(3)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            147901
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.8279
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14885
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+2.2028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                11471
_reflns_number_total             14885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b802927j.txt
_cod_data_source_block           1_squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7004122