Manganese clusters of aromatic oximes: synthesis, structure and magnetic properties.
Chen, Zilu; Hu, Zhaobo; Li, Yisheng; Liang, Yuning; Wang, Xinyu; Ouyang, Li; Zhao, Qin; Cheng, Haiyan; Liang, Fupei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15634–15643; doi:10.1039/c6dt03207a

data_7040563
_publ_section_title
;
 Manganese clusters of aromatic oximes: synthesis, structure and magnetic
 properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15634
_journal_page_last               15643
_journal_paper_doi               10.1039/c6dt03207a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C168 H96 Mn8 N12 O28, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C177 H129 Mn8 N15 O37'
_chemical_formula_weight         3497.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.8857(4)
_cell_length_b                   31.8857(4)
_cell_length_c                   31.8857(4)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.21
_cell_volume                     32418.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            138386
_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+73.9914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2995
_reflns_number_gt                4677
_reflns_number_total             7817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03207a2.cif
_cod_data_source_block           007_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040559--7040563.cif.

 Adding full bibliography for 7040559--7040563.cif.
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7040563