Four new dual-functional electro-catalysts formed of small molybdenum clusters and Cu-pyridyl complexes
Zhou, wanli; Liu, Ping; Zheng, yanping; Liu, Xuekun; Zhang, Yong; Yuan, Gang; Peng, Jun; Dalton Transactions  (2019) –; doi:10.1039/C9DT03560E

data_7701324
_publ_section_title
;
 Four new dual-functional electro-catalysts formed of small molybdenum
 clusters and Cu-pyridyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03560E
_journal_year                    2019
_chemical_formula_moiety         'C30 H22.50 Cu2 Mo8 N6 O26.25'
_chemical_formula_sum            'C30 H22.5 Cu2 Mo8 N6 O26.25'
_chemical_formula_weight         1781.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-22 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                77.378(5)
_cell_angle_beta                 89.683(5)
_cell_angle_gamma                89.474(5)
_cell_formula_units_Z            2
_cell_length_a                   12.531(5)
_cell_length_b                   13.190(5)
_cell_length_c                   13.589(5)
_cell_measurement_reflns_used    17905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.923
_cell_volume                     2191.7(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14155
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1697
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.594
_exptl_transmission_factor_min   0.391
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00077(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6198
_reflns_number_total             7632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03560e2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C30 H22.50 Cu2 Mo8 N6 O26.25'
_cod_database_code               7701324
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2085