Bonded- and discreted-Lindqvist hexatungstate-based copper hybrids as heterogeneous catalysts for the one-pot synthesis of 2-phenylquinoxalines <i>via</i> 2-haloanilines with vinyl azides or 3-phenyl-2<i>H</i>-azirines.
Shen, Guodong; Wang, Zeyou; Huang, Xianqiang; Gong, Shuwen; Zhang, Jiangong; Tang, Zhenfei; Sun, Manman; Lv, Xin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13993–13998; doi:10.1039/d0dt02625e

data_7705252
_publ_section_title
;
 Bonded- and discreted-Lindqvist hexatungstate-based copper hybrids as
 heterogeneous catalysts for the one-pot synthesis of 2-phenylquinoxalines
 <i>via</i> 2-haloanilines with vinyl azides or
 3-phenyl-2<i>H</i>-azirines.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13993
_journal_page_last               13998
_journal_paper_doi               10.1039/d0dt02625e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C15 H12 N2'
_chemical_formula_weight         220.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-09 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.580(2)
_cell_length_b                   4.8156(10)
_cell_length_c                   12.595(3)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8590
_cell_measurement_theta_min      5.3590
_cell_volume                     565.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1600
_diffrn_reflns_point_group_measured_fraction_full 0.626
_diffrn_reflns_point_group_measured_fraction_max 0.626
_diffrn_reflns_theta_full        67.144
_diffrn_reflns_theta_max         67.144
_diffrn_reflns_theta_min         3.604
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1675P)^2^+0.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.131
_reflns_Friedel_fraction_full    0.167
_reflns_Friedel_fraction_max     0.167
_reflns_number_gt                898
_reflns_number_total             1269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02625e2.cif
_cod_data_source_block           exp_8433
_cod_depositor_comments
'Adding full bibliography for 7705251--7705253.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7705252
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              7883