Twisting, bending, stretching: strategies for making ferromagnetic [MnIII3] triangles
Inglis, Ross; Taylor, Stephanie M.; Jones, Leigh F.; Papaefstathiou, Giannis S.; Perlepes, Spyros P.; Datta, Saiti; Hill, Stephen; Wernsdorfer, Wolfgang; Brechin, Euan K.; Dalton Transactions  (2009) 9157–; doi:10.1039/b911820a

data_7002648
_publ_section_related_literature
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?
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_publ_section_title
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 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_compound_source        'Stepahnie Taylor, ST53'
_chemical_formula_moiety         'C57 H48 Cl1 Mn3 N6 O11'
_chemical_formula_sum            'C57 H48 Cl Mn3 N6 O11'
_chemical_formula_weight         1193.28
_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     direct
_audit_creation_date             08-11-18
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 96.588(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9058(7)
_cell_length_b                   19.4110(9)
_cell_length_c                   19.4946(8)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5227.3(4)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71170
_diffrn_reflns_theta_full        28.062
_diffrn_reflns_theta_max         29.853
_diffrn_reflns_theta_min         1.485
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.72
_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       wedge
_exptl_crystal_F_000             2448
_exptl_crystal_recrystallization_method
;
Slow evaporation og MeOH solution
;
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000891
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +16.60P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1193
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1193
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12148
_reflns_number_total             13850
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.29
_oxford_diffrn_Wilson_scale      34.58
_oxford_refine_ls_r_factor_ref   0.0692
_oxford_refine_ls_scale          0.22453(9)
_oxford_reflns_number_all        13807
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8175 in P2(1)/n'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8175
_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_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C57 H48 Cl1 Mn3 N6 O11'
_cod_database_code               7002648