High pressure effects on a trimetallic MnII/III SMM
Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Moggach, Stephen A.; Lennie, Alistair R.; Warren, John E.; Murrie, Mark; Parsons, Simon; Brechin, Euan K.; Dalton Transactions  (2009) 7390–7395; doi:10.1039/b908718d

data_7002169
_publ_section_title
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 High pressure effects on a trimetallic MnII/III SMM
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_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7390
_journal_page_last               7395
_journal_paper_doi               10.1039/b908718d
_journal_year                    2009
_chemical_compound_source        'Alessandro Prescimone'
_chemical_formula_moiety         '[Mn3(BPy)4(cht)2][ClO4]3'
_chemical_formula_sum            'C52 H52 Cl3 Mn3 N8 O18'
_chemical_formula_weight         1348.17
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From ambient pressure structure'
_audit_creation_date             08-12-19
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 94.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.549(2)
_cell_length_b                   21.720(4)
_cell_length_c                   12.991(3)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      2
_cell_volume                     3250.6(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_pressure         570000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.692
_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     0.47670
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8838
_diffrn_reflns_theta_full        12.213
_diffrn_reflns_theta_max         16.285
_diffrn_reflns_theta_min         1.981
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.002674
_refine_ls_structure_factor_coef F
_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         0.0433
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0398
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              12
_reflns_limit_l_min              -11
_reflns_number_gt                1223
_reflns_number_total             1985
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.16
_oxford_diffrn_Wilson_scale      5.18
_oxford_refine_ls_r_factor_ref   0.0665
_oxford_refine_ls_scale          0.5690(19)
_oxford_reflns_number_all        1775
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'mcht02b in I2/m'
_cod_data_source_file            B908718d.txt
_cod_data_source_block           mcht02
_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        3250.7(11)
_cod_original_sg_symbol_H-M      'I 1 2/m 1 '
_cod_database_code               7002169