High pressure induced spin changes and magneto-structural correlations in hexametallic SMMs
Prescimone, Alessandro; Milios, Constantinos J.; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Loose, Claudia; Kortus, Jens; Moggach, Stephen; Murrie, Mark; Warren, John E.; Lennie, Alistair R.; Parsons, Simon; Brechin, Euan K.; Dalton Transactions  (2009) 4858–4867; doi:10.1039/b902485a

data_7001535
_publ_section_title
;
 High pressure induced spin changes and magneto-structural correlations
 in hexametallic SMMs
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4858
_journal_page_last               4867
_journal_paper_doi               10.1039/b902485a
_journal_year                    2009
_chemical_compound_source        'Synthesis by C. Milios'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_weight         1915.38
_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     'From ambient pressure structure'
_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 108.029(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7241(13)
_cell_length_b                   23.184(7)
_cell_length_c                   14.962(2)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    300
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     4197.0(15)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_pressure         500000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.509
_diffrn_measured_fraction_theta_max 0.479
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_reflns_av_R_equivalents  0.143
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21787
_diffrn_reflns_theta_full        11.267
_diffrn_reflns_theta_max         14.825
_diffrn_reflns_theta_min         1.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9931
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.008743
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0889
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0889
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1590
_reflns_number_total             2449
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b902485a.txt
_cod_data_source_block           mn6sa1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4196.8(14)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7001535