Dodenuclear [MnLn] clusters with 2-(hydroxymethyl)pyridine: syntheses, structures, and magnetic properties.
Sun, Lei; Chen, Hui; Ma, Chengbing; Chen, Changneng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20964–20971; doi:10.1039/c5dt03130c

data_7037101
_publ_section_title
;
 Dodenuclear [MnLn] clusters with 2-(hydroxymethyl)pyridine: syntheses,
 structures, and magnetic properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20964
_journal_page_last               20971
_journal_paper_doi               10.1039/c5dt03130c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C120 H99.5 La4 Mn8 N8.5 O51.5'
_chemical_formula_weight         3479.74
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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;
2015-11-05 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                66.248(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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diamond 3.0
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olex2-1.2
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35030
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        24.997
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60225
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1719
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
The unit cell contains 0.5 hmpH molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/ PLATON.
;
_refine_diff_density_max         1.755
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         11527
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+11.9719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9157
_reflns_number_total             11527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03130c2.cif
_cod_data_source_block           s
_cod_depositor_comments
'Adding full bibliography for 7037101--7037102.cif.'
_cod_original_cell_volume        3279.89(15)
_cod_original_formula_sum        'C120 H99.50 La4 Mn8 N8.50 O51.50'
_cod_database_code               7037101
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67912