1D chains of Mn6 single-molecule magnets.
Jones, Leigh F; Prescimone, Alessandro; Evangelisti, Marco; Brechin, Euan K; Chemical communications (Cambridge, England) 34 (2009) 2023–2025; doi:10.1039/b900743a

data_7104317
_publ_section_related_literature
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_publ_section_title
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 1D chains of Mn6 single-molecule magnets.
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_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2023
_journal_page_last               2025
_journal_paper_doi               10.1039/b900743a
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'Leigh Jones/Project Student, LFJ60D'
_chemical_formula_moiety         'C72 H90 Mn6 N6 O24, 2(C2 H6 O)'
_chemical_formula_sum            'C76 H102 Mn6 N6 O26'
_chemical_formula_weight         1845.24
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-01-22
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1494(9)
_cell_length_b                   13.0217(5)
_cell_length_c                   29.4283(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8487.5(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17306
_diffrn_reflns_theta_full        25.865
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.710
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_recrystallization_method
;
Evaporation of EtOH solvent.
;
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
There are two principal voids. These are likely to contain EtOH.
;
_refine_diff_density_max         2.01
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9661
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         74379
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000642
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1741
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1741
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                11619
_reflns_number_total             17306
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.96
_oxford_diffrn_Wilson_scale      73.67
_oxford_refine_ls_r_factor_ref   0.1162
_oxford_refine_ls_scale          0.12827(4)
_oxford_reflns_number_all        17305
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb7197 in P2/n'
_cod_data_source_file            b900743a.txt
_cod_data_source_block           EB7197
_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 2/n 1 '
_cod_database_code               7104317