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_7104318
_publ_section_title
;
 1D chains of Mn6 single-molecule magnets.
;
_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        ' L. Jones'
_chemical_formula_moiety         '[C66 H86 Mn6 N6 O24].3EtOH'
_chemical_formula_sum            'C72 H98 Mn6 N6 O27'
_chemical_formula_weight         1809.2
_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             09-01-12
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 105.1160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7008(3)
_cell_length_b                   25.3007(7)
_cell_length_c                   13.7952(4)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3942.61(19)
_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 0.952
_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  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52817
_diffrn_reflns_theta_full        28.074
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         1.610
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1732
_exptl_crystal_recrystallization_method
;
Slow evaporation of an ethanol solution
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
Summary and Remarks : N = NOTE, W = WARNING, E = ERROR

N: No S.U.'s (esd) on observed/calculated parameters.
N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group.
N: Number of Isotropic Non-H Atoms ....................................... 2
N: Number of moved primary input atoms: .................................. 101
N: Number of Ignored Lines on INPUT ...................................... 4
of which blank in column 1 ..................................... 4
N: Total Potential Solvent Accessible Void Vol .................. 460.2 Ang3
N: Electron Count / Cell = 158 - To be included in D(calc), F000 & Mol.Wght.

This equates to ca. 3 molecules of Ethanol per formula unit (156 e/cell)

;
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         11070
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.003525
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
5.40 1.72 -0.327
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0579
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0579
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                9721
_reflns_number_total             11462
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.41
_oxford_diffrn_Wilson_scale      22.11
_oxford_refine_ls_r_factor_ref   0.0826
_oxford_refine_ls_scale          0.28183(8)
_oxford_reflns_number_all        11070
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8028 in P2(1)/n'
_cod_data_source_file            b900743a.txt
_cod_data_source_block           eb8028
_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_database_code               7104318