Synthesis, structure and catalytic applications of amidoterephthalate copper complexes in the diastereoselective Henry reaction in aqueous medium
Karmakar, Anirban; Hazra, Susanta; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; New J. Chem. 38 (2014) 4837–; doi:10.1039/C4NJ00878B

data_7054309
_publ_section_title
;
 Synthesis, structure and catalytic applications of amidoterephthalate
 copper complexes in the diastereoselective Henry reaction in aqueous
 medium
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4837
_journal_paper_doi               10.1039/C4NJ00878B
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C10 H15 Cu N O9'
_chemical_formula_weight         356.77
_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   mixed
_audit_creation_method           SHELXL-2014
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_cell_formula_units_Z            2
_cell_length_a                   7.5580(10)
_cell_length_b                   9.2626(13)
_cell_length_c                   10.5360(14)
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.64
_cell_volume                     710.35(17)
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.529
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.675
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_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.6598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2451
_reflns_number_total             2607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj00878b4.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054309--7054312.cif.'
_cod_database_code               7054309
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.753
_shelxl_version_number           2014-1
_shelx_res_checksum              15176
_shelx_hkl_checksum              13572