Unprecedented monofunctionalized β-Anderson clusters: [R<sub>1</sub>R<sub>2</sub>C(CH<sub>2</sub>O)<sub>2</sub>Mn<sup>IV</sup>W<sub>6</sub>O<sub>22</sub>]<sup>6-</sup>, a class of potential candidates for new inorganic linkers.
Li, Qi; Wei, Yongge; Chemical communications (Cambridge, England) 57 (2021) 3865–3868; doi:10.1039/d1cc00563d

data_7128100
_publ_section_title
;
 Unprecedented monofunctionalized \b-Anderson clusters:
 [R<sub>1</sub>R<sub>2</sub>C(CH<sub>2</sub>O)<sub>2</sub>Mn<sup>IV</sup>W<sub>6</sub>O<sub>22</sub>]<sup>6-</sup>,
 a class of potential candidates for new inorganic linkers.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3865
_journal_page_last               3868
_journal_paper_doi               10.1039/d1cc00563d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C8 H20 Ag K7 Mn2 N2 Na2 O68 W12, 2.5(O)'
_chemical_formula_sum            'C8 H61 Ag K7 Mn2 N2 Na2 O70.5 W12'
_chemical_formula_weight         4057.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.069(7)
_cell_angle_beta                 89.529(6)
_cell_angle_gamma                69.663(7)
_cell_formula_units_Z            1
_cell_length_a                   11.2401(8)
_cell_length_b                   12.3767(10)
_cell_length_c                   13.7509(11)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    109.7(7)
_cell_measurement_theta_max      75.8990
_cell_measurement_theta_min      4.1530
_cell_volume                     1791.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.7(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -65.00  34.00   1.00    1.00    --  -40.31  38.00 -90.00   99
  2  \w    -67.00  31.00   1.00    1.00    --  -40.31  57.00   0.00   98
  3  \w    -84.00  -6.00   1.00    1.00    --  -40.31 125.00   0.00   78
  4  \w   -105.00 -16.00   1.00    1.00    --  -40.31 -38.00  90.00   89
  5  \w     60.00  95.00   1.00    1.00    --   40.31-125.00-150.00   35
  6  \w     39.00 111.00   1.00    3.36    --  111.52 -61.00  90.00   72
  7  \w     35.00 132.00   1.00    3.36    --  111.52 -77.00-150.00   97
  8  \w     35.00 132.00   1.00    3.36    --  111.52 -30.00-150.00   97
  9  \w    100.00 140.00   1.00    3.36    --  111.52  45.00  60.00   40
 10  \w     39.00  87.00   1.00    3.36    --  111.52-125.00-120.00   48
 11  \w     90.00 117.00   1.00    3.36    --  111.52-125.00 -90.00   27
 12  \w     86.00 113.00   1.00    3.36    --  111.52-125.00-150.00   27
 13  \w     39.00 137.00   1.00    3.36    --  111.52 -61.00 -30.00   98
 14  \w     92.00 174.00   1.00    3.36    --  111.52  45.00  30.00   82
 15  \w     54.00  81.00   1.00    3.36    --  111.52-125.00-150.00   27
 16  \w     82.00 118.00   1.00    3.36    --  111.52-125.00  60.00   36
 17  \w     30.00 156.00   1.00    3.36    --  111.52 -15.00  30.00  126
 18  \w     83.00 108.00   1.00    3.36    --  111.52 -95.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134209000
_diffrn_orient_matrix_UB_12      -0.0665701000
_diffrn_orient_matrix_UB_13      0.0947731000
_diffrn_orient_matrix_UB_21      -0.1437702000
_diffrn_orient_matrix_UB_22      0.0678979000
_diffrn_orient_matrix_UB_23      -0.0005066000
_diffrn_orient_matrix_UB_31      -0.0227635000
_diffrn_orient_matrix_UB_32      -0.0928827000
_diffrn_orient_matrix_UB_33      -0.0600289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.654
_diffrn_reflns_theta_min         3.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    44.305
_exptl_absorpt_correction_T_max  0.3858
_exptl_absorpt_correction_T_min  0.3152
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.761
_exptl_crystal_description       block
_exptl_crystal_F_000             1827
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.598
_refine_diff_density_min         -3.197
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+8.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5976
_reflns_number_total             7262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00563d2.cif
_cod_data_source_block           ag-2
_cod_depositor_comments
'Adding full bibliography for 7128098--7128102.cif.'
_cod_original_formula_sum        'C8 H61 Ag K7 Mn2 N2 Na2 O70.50 W12'
_cod_database_code               7128100
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Ag Mn W C N O K Na'
_shelx_estimated_absorpt_t_max   0.471
_shelx_estimated_absorpt_t_min   0.350
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(Na3) \\sim Ueq, Uanis(O15W) \\sim Ueq, Uanis(O14W) \\sim Ueq, Uanis(O9W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10W) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(O13W) \\sim Ueq, Uanis(O12W)
\\sim Ueq, Uanis(O16W) \\sim Ueq, Uanis(O17W) \\sim Ueq, Uanis(Na1) \\sim Ueq,
Uanis(O2W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: K2(0.75) K4A(0.5) Na2(0.5) O11W(0.75) O13W(0.75) O3W(0.75)
 O10W(0.25) Na3(0.25) O15W(0.5) O9W(0.5) K4B(0.25) Na1(0.25) O2W(0.25)
 O17W(0.25) O8W(0.25) O12W(0.25) O14W(0.5) O16W(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1D,H1E), C4(H4A,H4B)
4.b Tetrahedral OH refined with riding coordinates:
 O25(H25)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.774