Further exploration of the physicochemical nature of μ<sub>2</sub>-bridge-relevant deprotonations <i>via</i> the elucidation of four kinds of alditol complexes.
Wu, Yi; Xie, Linchen; Jiang, Ye; He, Anqi; Li, Da; Yang, Limin; Xu, Yizhuang; Liu, Kexin; Ozaki, Yukihiro; Noda, Isao; Physical chemistry chemical physics : PCCP  (2024) –; doi:10.1039/d4cp03612c

data_7249725
_publ_section_title
;
 Further exploration of the physicochemical nature of
 &#x3bc;<sub>2</sub>-bridge-relevant deprotonations <i>via</i> the
 elucidation of four kinds of alditol complexes.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/d4cp03612c
_journal_year                    2024
_chemical_formula_moiety         '2(C3 H9 Cl2 Mn O4)'
_chemical_formula_sum            'C6 H18 Cl4 Mn2 O8'
_chemical_formula_weight         469.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-03-22 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.271(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5432(4)
_cell_length_b                   17.4282(6)
_cell_length_c                   6.4639(3)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    109.1
_cell_measurement_theta_max      29.4689
_cell_measurement_theta_min      3.1171
_cell_volume                     791.88(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      109.1
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -36.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   77.0000    0.0000 26

  2 omega  -72.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  -60.0000 28

  3 omega    2.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -180.0000 75

  4 omega  -47.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000  -90.0000 91

  5 omega   -6.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 26

  6 omega   40.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -180.0000 38

  7 omega   -1.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   30.0000 87

  8 omega   -1.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4210 -128.0000   99.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0153899000
_diffrn_orient_matrix_UB_12      -0.0188377000
_diffrn_orient_matrix_UB_13      -0.1022381000
_diffrn_orient_matrix_UB_21      0.0825249000
_diffrn_orient_matrix_UB_22      0.0177202000
_diffrn_orient_matrix_UB_23      -0.0060689000
_diffrn_orient_matrix_UB_31      0.0559219000
_diffrn_orient_matrix_UB_32      -0.0313737000
_diffrn_orient_matrix_UB_33      0.0579726000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6566
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81135
_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            pink
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0191P)^2^+0.6443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                1450
_reflns_number_total             1555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cp03612c2.cif
_cod_data_source_block           exp_2457
_cod_original_cell_volume        791.88(6)
_cod_database_code               7249725
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32