The Influence of Peripheral Substituent Modification on P(V), Mn(III), and Mn(V)(O) Corrolazines: X-ray Crystallography, Electrochemical and Spectroscopic Properties, and HAT and OAT Reactivities.
Joslin, Evan E.; Zaragoza, Jan Paulo T.; Baglia, Regina A.; Siegler, Maxime A.; Goldberg, David P.; Inorganic chemistry 55 (2016) 8646–8660; doi:10.1021/acs.inorgchem.6b01219

data_4348487
_publ_section_title
;
 The Influence of Peripheral Substituent Modification on P(V), Mn(III),
 and Mn(V)(O) Corrolazines: X-ray Crystallography, Electrochemical and
 Spectroscopic Properties, and HAT and OAT Reactivities.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8646
_journal_page_last               8660
_journal_paper_doi               10.1021/acs.inorgchem.6b01219
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C73 H59 Mn N7 O9, 0.9(C H Cl3), 1.386(C H3 O)'
_chemical_formula_sum            'C75.29 H64.06 Cl2.7 Mn N7 O10.39'
_chemical_formula_weight         1383.77
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_length_a                   10.0064(5)
_cell_length_b                   18.3946(9)
_cell_length_c                   19.5794(9)
_cell_measurement_reflns_used    10166
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      4.08
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42229
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.897
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.349
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+1.2431P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9476
_reflns_number_total             12960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01219_si_004.cif
_cod_data_source_block           MnIII(MeOP8Cz)(HOMe)
_cod_original_cell_volume        3332.9(3)
_cod_original_formula_sum        'C75.29 H64.06 Cl2.70 Mn N7 O10.39'
_cod_database_code               4348487
_shelxl_version_number           2013-2
_shelx_res_checksum              62457
_shelx_hkl_checksum              1460