Synthesis and characterisation of a Ni4 single-molecule magnet with S4 symmetry
Ferguson, Alan; Lawrence, Jon; Parkin, Andrew; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Brechin, Euan K.; Wernsdorfer, Wolfgang; Hill, Stephen; Murrie, Mark; Dalton Transactions  (2008) 6409–6414; doi:10.1039/b807447j

data_7004462
_publ_section_title
;
 Synthesis and characterisation of a Ni4 single-molecule magnet with S4
 symmetry
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6409
_journal_page_last               6414
_journal_paper_doi               10.1039/b807447j
_journal_year                    2008
_chemical_formula_moiety         'C24 H61 Cl4 N8 Ni4 O12.5'
_chemical_formula_sum            'C24 H61 Cl4 N8 Ni4 O12.5'
_chemical_formula_weight         1030.45
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2907(3)
_cell_length_b                   12.2907(3)
_cell_length_c                   28.7030(14)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     4335.9(3)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    Mercury
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30419
_diffrn_reflns_theta_full        29.988
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         1.802
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001593
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.08P)^2^ +18.45P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1331
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1331
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                2912
_reflns_number_total             3332
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      39.51
_oxford_refine_ls_r_factor_ref   0.0478
_oxford_refine_ls_scale          1.614(14)
_oxford_reflns_number_all        3332
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b807447j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_original_sg_symbol_H-M      'I 41/a '
_cod_database_code               7004462