POM-FLPs: [Mo]<sub>n</sub>-polyoxometalate bifunctional catalysis by [Mo]<sub>n</sub>-O<sub>m</sub> Lewis pairs frustrated by triangular Mo<sup>IV</sup>-Mo<sup>IV</sup> bonds.
Luo, Benlong; Xu, Li; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6892–6898; doi:10.1039/c9dt00983c

data_7049724
_publ_section_title
;
 POM-FLPs: [Mo]<sub>n</sub>-polyoxometalate bifunctional catalysis by
 [Mo]<sub>n</sub>-O<sub>m</sub> Lewis pairs frustrated by triangular
 Mo<sup>IV</sup>-Mo<sup>IV</sup> bonds.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6892
_journal_page_last               6898
_journal_paper_doi               10.1039/c9dt00983c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C60 H62 Ge5 Mo32 N12 O96 Zn,2(C5H5N),3(C5H5N)'
_chemical_formula_sum            'C85 H87 Ge5 Mo32 N17 O96 Zn'
_chemical_formula_weight         6381.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-11 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.763(4)
_cell_length_b                   13.703(2)
_cell_length_c                   27.665(5)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7997(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'diamond 3.0'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39566
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+278.6125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8410
_reflns_number_total             9454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00983c2.cif
_cod_data_source_block           20170619-l16-a_sq_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049723--7049724.cif.
;
_cod_database_code               7049724
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              13936
_shelx_fab_checksum              32331