Manganese/Cerium Clusters Spanning a Range of Oxidation Levels and CeMn8, Ce2Mn4, and Ce6Mn4 Nuclearities: Structural, Magnetic, and EPR Properties.
Lampropoulos, Christos; Thuijs, Annaliese E.; Mitchell, Kylie J.; Abboud, Khalil A.; Christou, George; Inorganic chemistry 53 (2014) 6805–6816; doi:10.1021/ic500617f

data_4338757
_publ_section_title
;
 Manganese/Cerium Clusters Spanning a Range of Oxidation Levels and CeMn8,
 Ce2Mn4, and Ce6Mn4 Nuclearities: Structural, Magnetic, and EPR
 Properties.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6805
_journal_page_last               6816
_journal_paper_doi               10.1021/ic500617f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C88.5 H170.5 Ce Mn8 N5.5 O37.5'
_chemical_formula_weight         2491.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2008-11-06 # Formatted by publCIF 
;
_cell_angle_alpha                79.510(1)
_cell_angle_beta                 76.190(1)
_cell_angle_gamma                62.780(1)
_cell_formula_units_Z            2
_cell_length_a                   17.2684(11)
_cell_length_b                   17.5059(11)
_cell_length_c                   23.2553(14)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6049.1(7)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40971
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         27016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+2.9402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                22645
_reflns_number_total             27016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500617f_si_001.cif
_cod_data_source_block           xl64
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338756--4338758.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C88.50 H170.50 Ce Mn8 N5.50 O37.50'
_cod_database_code               4338757