An Isolable, Nonreducible High-Valent Manganese(V) Imido Corrolazine Complex
Lansky, David E.; Kosack, Joseph R.; Narducci Sarjeant, Amy A.; Goldberg, David P.; Inorganic Chemistry 45 (2006) 8477–8479; doi:10.1021/ic0609251

data_4332838
_publ_section_title
;
 An Isolable, Nonreducible High-Valent Manganese(V) Imido Corrolazine
 Complex
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8477
_journal_page_last               8479
_journal_paper_doi               10.1021/ic0609251
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '2(C105 H115 Mn N8), 4(C H2 Cl2)'
_chemical_formula_sum            'C214 H238 Cl8 Mn2 N16'
_chemical_formula_weight         3427.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_audit_creation_date
;
'Tue Jan 03 13:34:01 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.753(6)
_cell_angle_beta                 81.211(4)
_cell_angle_gamma                77.509(4)
_cell_formula_units_Z            2
_cell_length_a                   16.7311(7)
_cell_length_b                   22.2577(13)
_cell_length_c                   29.757(2)
_cell_measurement_reflns_used    21576
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.88
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_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      -0.0125645498
_diffrn_orient_matrix_UB_12      0.0116209918
_diffrn_orient_matrix_UB_13      -0.0230161775
_diffrn_orient_matrix_UB_21      -0.0090224310
_diffrn_orient_matrix_UB_22      0.0314585851
_diffrn_orient_matrix_UB_23      0.0032586185
_diffrn_orient_matrix_UB_31      0.0409833048
_diffrn_orient_matrix_UB_32      0.0038781367
_diffrn_orient_matrix_UB_33      -0.0090542731
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_l_min       -34
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_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.32933
_exptl_absorpt_correction_T_max  0.96317
_exptl_absorpt_correction_T_min  0.86909
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.29231
_exptl_crystal_size_mid          0.19113
_exptl_crystal_size_min          0.04831
_platon_squeeze_details
;
SQUEEZE was used to treat disordered MeCl2 molecules
and possible other solvents (MeOH)
;
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2338
_refine_ls_number_reflns         30401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          2.615
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                16371
_reflns_number_total             30401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609251sup1.cif
_cod_data_source_block           x0183
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10384.0(10)
_cod_original_sg_symbol_H-M      'P-1   '
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_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_cell_measurement_resolution_max 0.83
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Goldberg Lab'
_jhu_submitting_scientist        'Dave Lansky'
_jhu_scientist_phone             x6-7464
_jhu_scientist_email             dlansky1@jhu.edu
_jhu_identifying_number          x0183
_jhu_xray_labbook
;
;
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Methylene Chloride, Methanol'
_jhu_crystalization_method       'Vapor Diffusion'
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3