[Cr~8~(PhCO~2~)~16~O~4~]·4CH~3~CN·2H~2~O: structural origin of magnetic anisotropy in a molecular spin cluster
Fielden, John; Ellern, Arkady; Kögerler, Paul; Acta Crystallographica Section C 66 (2010) m253–m256; doi:10.1107/S0108270110032683

data_2017796
_publ_section_title
;
 [Cr~8~(PhCO~2~)~16~O~4~]&#x00B7;4CH~3~CN&#x00B7;2H~2~O: structural origin
 of magnetic anisotropy in a molecular spin cluster
;
_journal_coeditor_code           EG3055
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m253
_journal_page_last               m256
_journal_paper_doi               10.1107/S0108270110032683
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr8 (C7 H5 O2)16 O4] , 4C2 H3 N , 2H2 O'
_chemical_formula_moiety         'C112 H80 Cr8 O36 , 4C2 H3 N , 2H2 O'
_chemical_formula_sum            'C120 H92 Cr8 N4 O38'
_chemical_formula_weight         2618.01
_chemical_name_systematic
;
dodeca-\m~2~-benzoato-tetrabenzoatotetra-\m~4~-oxido-octachromium(III)
acetonitrile tetrasolvate dihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.730(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.406(5)
_cell_length_b                   18.970(4)
_cell_length_c                   27.592(6)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.68
_cell_volume                     12209(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50439
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         12440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^+15.0742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                8093
_reflns_number_total             12440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3055.cif
_cod_data_source_block           I
_cod_original_cell_volume        12210(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017796
_cod_database_fobs_code          2017796