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_7001209
_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_formula_moiety         'C80 H97.00 Mn6 N6 O26'
_chemical_formula_sum            'C80 H97 Mn6 N6 O26'
_chemical_formula_weight         1888.24
_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                84.4970(10)
_cell_angle_beta                 89.042(2)
_cell_angle_gamma                75.2140(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1777(3)
_cell_length_b                   12.3384(2)
_cell_length_c                   14.4043(3)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     2082.91(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART'
_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  0.054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49999
_diffrn_reflns_theta_full        26.371
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.730
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             977.000
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8922
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
7.94 12.2 5.96 1.50
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1085
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5460
_reflns_number_total             8507
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      78.14
_oxford_refine_ls_r_factor_ref   0.0584
_oxford_refine_ls_scale          0.11687(4)
_oxford_reflns_number_all        8507
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b822235e.txt
_cod_data_source_block           1
_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_original_formula_sum        'C80 H97.00 Mn6 N6 O26'
_cod_database_code               7001209