Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for One-Pot Sulfide Oxidation and C–H Activation
Huang, Xianqiang; Cui, Yanan; Liu, Gang; Wang, Haitao; Ren, Junyu; Zhang, Yalin; Shen, Guodong; Lv, Lingling; Wang, Huai-Wei; Chen, Yi-Fa; Energy & Fuels 36 (2022) 1665–1675; doi:10.1021/acs.energyfuels.1c03886

data_1566270
_publ_section_title
;
 Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for
 One-Pot Sulfide Oxidation and C--H Activation
;
_journal_issue                   3
_journal_name_full               'Energy &amp; Fuels'
_journal_page_first              1665
_journal_page_last               1675
_journal_paper_doi               10.1021/acs.energyfuels.1c03886
_journal_volume                  36
_journal_year                    2022
_chemical_formula_sum            'C20 H32 Cu Mo2 N8 O7'
_chemical_formula_weight         751.95
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                112.804(3)
_cell_angle_beta                 93.9960(10)
_cell_angle_gamma                114.554(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8009(7)
_cell_length_b                   9.6826(8)
_cell_length_c                   10.4994(9)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.636
_cell_measurement_theta_min      2.517
_cell_volume                     721.23(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3479
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.517
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1913
_reflns_number_total             2466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef1c03886_si_002.cif
_cod_data_source_block           180301b
_cod_database_code               1566270
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              44673
_shelx_hkl_checksum              36014