Helicity inversion and redox chemistry of chiral manganese(ii) cubanes.
Deville, Claire; Granelli, Matteo; Downward, Alan M.; Besnard, Céline; Guenée, Laure; Williams, Alan F.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12917–; doi:10.1039/c4dt01590h

data_7031890
_publ_section_title
;
 Helicity inversion and redox chemistry of chiral manganese(ii) cubanes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12917
_journal_paper_doi               10.1039/c4dt01590h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C88 H64 Mn4 N16 O8 P2, C24 H20 O4 P2, 5(C2 H6 O)'
_chemical_formula_sum            'C122 H114 Mn4 N16 O17 P4'
_chemical_formula_weight         2419.93
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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_date             2011-12-20
_audit_creation_method
;
  Olex2 1.1-alpha
  (compiled 2011.08.21 svn.r1945, GUI svn.r3824)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.4101(7)
_cell_length_b                   16.1505(4)
_cell_length_c                   27.3141(7)
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    180
_cell_measurement_theta_max      73.2274
_cell_measurement_theta_min      3.1841
_cell_volume                     11935.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -92.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365  -77.0000    0.0000 72

  2 omega -112.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365  -38.0000  120.0000 105

  3 omega   19.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       37.4365 -115.0000   95.0000 34

  4 omega   26.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       37.4365 -115.0000  174.0000 64

  5 omega  109.00  151.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  168.0000   48.0000 42

  6 omega   26.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -77.0000  -30.0000 112

  7 omega   79.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000 -120.0000 98

  8 omega   82.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  150.0000 54

  9 omega  134.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000    0.0000 27

 10 omega   53.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000   30.0000 25

 11 omega  137.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000   30.0000 37

 12 omega  115.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000   30.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0440621000
_diffrn_orient_matrix_UB_12      0.0484712000
_diffrn_orient_matrix_UB_13      0.0352466000
_diffrn_orient_matrix_UB_21      -0.0347993000
_diffrn_orient_matrix_UB_22      0.0422108000
_diffrn_orient_matrix_UB_23      0.0259663000
_diffrn_orient_matrix_UB_31      0.0095006000
_diffrn_orient_matrix_UB_32      -0.0705453000
_diffrn_orient_matrix_UB_33      0.0398331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22646
_diffrn_reflns_theta_full        73.39
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.414
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+12.1212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                9399
_reflns_number_total             11658
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031636
_cod_data_source_file            c4dt01590h2.cif
_cod_data_source_block           6
_cod_original_cell_volume        11935.5(5)
_cod_database_code               7031890
_chemical_oxdiff_formula         'Mn1 C30 P1 O4 N5 '
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97