Copper and silver benzoate and aryl complexes and their implications for oxidative decarboxylative coupling reactions
Baur, Andreas; Bustin, Katelyn A.; Aguilera, Ellen; Petersen, Jeffrey L.; Hoover, Jessica M.; Organic Chemistry Frontiers 4 (2017) 519–; doi:10.1039/C6QO00678G

data_1553604
_publ_section_title
;
 Copper and silver benzoate and aryl complexes and their implications for
 oxidative decarboxylative coupling reactions
;
_journal_issue                   4
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              519
_journal_paper_doi               10.1039/C6QO00678G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C26 H16 Cu N4 O8'
_chemical_formula_weight         575.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-09-12 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1894(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1134(5)
_cell_length_b                   21.1702(9)
_cell_length_c                   9.8578(4)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.9517
_cell_measurement_theta_min      3.1790
_cell_volume                     2275.19(17)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            52150
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         3.18
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellopiped
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0344P)^2^+1.7745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                5123
_reflns_number_total             6694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qo00678g2.cif
_cod_data_source_block           I
_cod_database_code               1553604
_shelx_res_checksum              12529
_shelx_hkl_checksum              6451