Varying spin state composition by the choice of capping ligand in a family of molecular chains: detailed analysis of magnetic properties of chromium(III) horseshoes.
Baker, Michael L.; Bianchi, Alberto; Carretta, Stefano; Collison, David; Docherty, Rebecca J.; McLnnes, Eric J. L.; McRobbie, Andrew; Muryn, Christopher A.; Mutka, Hannu; Piligkos, Stergios; Rancan, Marzio; Santini, Paolo; Timco, Grigore A.; Tregenna-Piggott, Philip L W; Tuna, Floriana; Güdel, Hans U; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2725–2734; doi:10.1039/c0dt01243b

data_7015140
_publ_section_title
;
 Varying spin state composition by the choice of capping ligand in a
 family of molecular chains: detailed analysis of magnetic properties
 of chromium(III) horseshoes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2725
_journal_page_last               2734
_journal_paper_doi               10.1039/c0dt01243b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H119 Cr6 F7 N2 O24'
_chemical_formula_weight         1769.63
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.750(4)
_cell_angle_beta                 98.088(4)
_cell_angle_gamma                108.911(4)
_cell_formula_units_Z            2.00000
_cell_length_a                   11.8455(5)
_cell_length_b                   17.3967(9)
_cell_length_c                   24.6928(11)
_cell_measurement_reflns_used    10442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2663
_cell_measurement_theta_min      2.9482
_cell_volume                     4617.3(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32120
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         32120
_refine_ls_number_restraints     1919
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+84.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2775
_reflns_number_gt                23612
_reflns_number_total             32120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01243b.txt
_cod_data_source_block           e:\ccdpc\orepw1400\testtwin
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015140
_cell_oxdiff_length_a            11.8455(5)
_cell_oxdiff_length_b            17.3967(9)
_cell_oxdiff_length_c            24.6928(11)
_cell_oxdiff_angle_alpha         100.750(4)
_cell_oxdiff_angle_beta          98.088(4)
_cell_oxdiff_angle_gamma         108.911(4)
_cell_oxdiff_volume              4617.3(4)
_cell_oxdiff_measurement_reflns_used 10442
_cell_oxdiff_twin_number         2