Attempting to understand (and control) the relationship between structure and magnetism in an extended family of Mn6 single-molecule magnets
Inglis, Ross; Jones, Leigh F.; Milios, Constantinos J.; Datta, Saiti; Collins, Anna; Parsons, Simon; Wernsdorfer, Wolfgang; Hill, Stephen; Perlepes, Spyros P.; Piligkos, Stergios; Brechin, Euan K.; Dalton Transactions  (2009) 3403–3412; doi:10.1039/b822235e

data_7001211
_publ_section_title
;
 Attempting to understand (and control) the relationship between
 structure and magnetism in an extended family of Mn6 single-molecule
 magnets
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3403
_journal_page_last               3412
_journal_paper_doi               10.1039/b822235e
_journal_year                    2009
_chemical_compound_source        'Leigh Jones'
_chemical_formula_moiety         'C68 H68 Mn6 N6 O24, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C72 H84 Mn6 N6 O28'
_chemical_formula_weight         1811.05
_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
_cell_angle_alpha                80.875(1)
_cell_angle_beta                 77.238(1)
_cell_angle_gamma                80.941(1)
_cell_formula_units_Z            1
_cell_length_a                   11.9177(3)
_cell_length_b                   12.7405(3)
_cell_length_c                   13.5095(3)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1959.23(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33921
_diffrn_reflns_theta_full        27.968
_diffrn_reflns_theta_max         30.073
_diffrn_reflns_theta_min         1.558
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001854
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1068
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1068
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8549
_reflns_number_total             10895
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0602
_oxford_refine_ls_scale          0.3235(2)
_oxford_reflns_number_all        10866
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b822235e.txt
_cod_data_source_block           EB7192
_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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7001211