Synthesis and characterization of copper(ii) 4'-phenyl-terpyridine compounds and catalytic application for aerobic oxidation of benzylic alcohols.
Ma, Zhen; Wei, Lijuan; Alegria, Elisabete C. B. A.; Martins, Luísa M D R S; Guedes da Silva, M Fátima C; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4048–4058; doi:10.1039/c3dt53054j

data_7028532
_publ_section_title
;
 Synthesis and characterization of copper(ii) 4'-phenyl-terpyridine
 compounds and catalytic application for aerobic oxidation of benzylic
 alcohols.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4048
_journal_page_last               4058
_journal_paper_doi               10.1039/c3dt53054j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C25 H21 Cu N3 O4, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Cl2 Cu N3 O4'
_chemical_formula_weight         575.91
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.347(2)
_cell_angle_beta                 89.396(3)
_cell_angle_gamma                76.328(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0783(3)
_cell_length_b                   11.2416(3)
_cell_length_c                   14.5084(5)
_cell_measurement_reflns_used    8548
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.82
_cell_volume                     1242.61(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29287
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.300
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0359P)^2^+3.8087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6544
_reflns_number_total             7511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53054j.txt
_cod_data_source_block           Compound2
_cod_database_code               7028532
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2013-4
_shelx_res_checksum              82366
_shelx_hkl_checksum              7657