A new approach to the synthesis of heteronuclear propeller-like single molecule magnets.
Totaro, Pasquale; Westrup, Kátia Cristina M; Boulon, Marie-Emmanuelle; Nunes, Giovana G.; Back, Davi F.; Barison, Andersson; Ciattini, Samuele; Mannini, Matteo; Sorace, Lorenzo; Soares, Jaísa F; Cornia, Andrea; Sessoli, Roberta; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4416–4426; doi:10.1039/c2dt32618c

data_7021093
_publ_section_title
;
 A new approach to the synthesis of heteronuclear propeller-like single
 molecule magnets.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4416
_journal_page_last               4426
_journal_paper_doi               10.1039/c2dt32618c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C78 H136 Cr Fe3 O18'
_chemical_formula_sum            'C78 H136 Cr Fe3 O18'
_chemical_formula_weight         1581.42
_chemical_melting_point          ?
_chemical_name_common            'iron and chromium etyl alkoxide'
_chemical_name_systematic
;
bis(m4-2-(oxymethyl)-2-ethylpropane-1,3-diolato)-hexakis(dipivaloylmethanato)-chromium(III)-tri-iron(III) dimethoxyethane solvate
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-01-17T09:40:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.4250(5)
_cell_length_b                   16.4250(5)
_cell_length_c                   58.768(3)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.0585
_cell_measurement_theta_min      2.689
_cell_volume                     13730.4(9)
_computing_cell_refinement       'BRUKER SANT'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            56495
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            green-red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+22.9064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                1459
_reflns_number_total             3222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32618c.txt
_cod_data_source_block           Fe3CrEt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        13730.5(8)
_cod_original_sg_symbol_H-M      R-3c:h
_cod_database_code               7021093