Role of Oxido Incorporation and Ligand Lability in Expanding Redox Accessibility of Structurally Related Mn4 Clusters.
Kanady, Jacob S.; Tran, Rosalie; Stull, Jamie A.; Lu, Luo; Stich, Troy A.; Day, Michael W.; Yano, Junko; Britt, R. David; Agapie, Theodor; Chemical science (Royal Society of Chemistry : 2010) 4 (2013) 3986–3996; doi:10.1039/C3SC51406D

data_1514547
_publ_section_title
;
 Role of Oxido Incorporation and Ligand Lability in Expanding Redox
 Accessibility of Structurally Related Mn4 Clusters.
;
_journal_issue                   10
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              3986
_journal_page_last               3996
_journal_paper_doi               10.1039/C3SC51406D
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C63 H48 Mn4 N6 O11, 3(C3 H7 N O)'
_chemical_formula_sum            'C72 H69 Mn4 N9 O14'
_chemical_formula_weight         1504.12
_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
_cell_angle_alpha                99.263(2)
_cell_angle_beta                 95.161(2)
_cell_angle_gamma                94.247(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6007(5)
_cell_length_b                   13.0991(5)
_cell_length_c                   20.5699(8)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.17
_cell_volume                     3323.8(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.68A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT-Plus v7.68A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 16 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            127889
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         1.532
_refine_diff_density_min         -1.220
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     918
_refine_ls_number_reflns         20364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                12128
_reflns_number_total             20364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51406d.txt
_cod_data_source_block           jsk35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514547