Synthesis, Characterization, and Physicochemical Properties of Manganese(III) and Manganese(V)-Oxo Corrolazines
David E. Lansky; Beaven Mandimutsira; Bobby Ramdhanie; Maria Clausén; James Penner-Hahn; S. A. Zvyagin; Joshua Telser; J. Krzystek; Riqiang Zhan; Zhongping Ou; Karl M. Kadish; Lev Zakharov; Arnold L. Rheingold; David P. Goldberg; Inorganic Chemistry 44 (2005) 4485–4498; doi:10.1021/ic0503636

data_4309122
_publ_section_title
;
Synthesis, Characterization, and Physicochemical Properties of
Manganese(III) and Manganese(V)-Oxo Corrolazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4485
_journal_page_last               4498
_journal_paper_doi               10.1021/ic0503636
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C118 H132 Mn N7 O'
_chemical_formula_weight         1719.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.556(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.253(3)
_cell_length_b                   21.6263(18)
_cell_length_c                   25.784(2)
_cell_measurement_temperature    173(2)
_cell_volume                     20064(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64340
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green-brown
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         23476
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                10697
_reflns_number_total             23476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503636si20050309_061123.cif
_cod_data_source_block           gold22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309122