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_1566273
_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            'C28 H48 Cu Mo4 N8 O13'
_chemical_formula_weight         1152.04
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                67.1770(10)
_cell_angle_beta                 71.0680(10)
_cell_angle_gamma                78.144(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2610(11)
_cell_length_b                   14.1964(12)
_cell_length_c                   14.5600(13)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.214
_cell_measurement_theta_min      2.971
_cell_volume                     2020.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10300
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5238
_reflns_number_total             7026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef1c03886_si_004.cif
_cod_data_source_block           170413b
_cod_database_code               1566273
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              71583
_shelx_hkl_checksum              58372