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_7037102
_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 Mn8 N8.5 O51.5 Pr4'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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2015-11-05 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                66.305(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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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)
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diamond 3.0
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olex2-1.2
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            36593
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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,
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1727
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_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         2.253
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_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0487
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_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^)+(0.0500P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9744
_reflns_number_total             11460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03130c2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7037101--7037102.cif.'
_cod_original_formula_sum        'C120 H99.50 Mn8 N8.50 O51.50 Pr4'
_cod_database_code               7037102
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54835