Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph)
Eames, Emily V.; Harris, T. David; Betley, Theodore A.; Chemical Science 3 (2012) 407–; doi:10.1039/c1sc00492a

data_1514942
_publ_section_title
;
 Modulation of magnetic behavior via ligand-field effects in the trigonal
 clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph)
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              407
_journal_paper_doi               10.1039/c1sc00492a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C60 H74 Fe3 N6 O4.75'
_chemical_formula_weight         1122.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.773(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1077(18)
_cell_length_b                   15.5695(13)
_cell_length_c                   33.842(3)
_cell_measurement_reflns_used    10337
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.118
_cell_measurement_theta_min      4.3365
_cell_volume                     10991.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57662
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0798P)^2^+27.8181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                5159
_reflns_number_total             9764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00492a.txt
_cod_data_source_block           Fe3Lthf3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        10991.5(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514942