Two frustrated, bitetrahedral single-molecule magnets.
Milios, Constantinos J.; Gass, Ian A.; Vinslava, Alina; Budd, Laura; Parsons, Simon; Wernsdorfer, Wolfgang; Perlepes, Spyros P.; Christou, George; Brechin, Euan K.; Inorganic chemistry 46 (2007) 6215–6217; doi:10.1021/ic7006638

data_4339239
_publ_section_title
;
 Two frustrated, bitetrahedral single-molecule magnets.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6215
_journal_page_last               6217
_journal_paper_doi               10.1021/ic7006638
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'C. Milios CM2668 '
_chemical_formula_moiety
;
[NMe4][Mn7O2(Et-Sal)6(OAc)5(EtOH)0.75(H2O)1.25].0.25H2O
;
_chemical_formula_sum            'C69.5 H88.5 Mn7 N7 O26.25'
_chemical_formula_weight         1826.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-10-28
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8484(9)
_cell_length_b                   24.6631(15)
_cell_length_c                   21.0364(14)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     7703.7(8)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega and phi'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76200
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   'Numerical + multican'
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3758
_exptl_crystal_recrystallization_method
;
From EtOH
;
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         15083
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+16.4514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                10493
_reflns_number_total             15083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7006638-file004.cif
_cod_data_source_block           eb6143
_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/ACS/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        7703.6(8)
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C69.50 H88.50 Mn7 N7 O26.25'
_cod_database_code               4339239