Pyridine–Triazole Ligands for Copper–Catalyzed Aerobic Alcohol Oxidation
Sangtrirutnugul, Preeyanuch; Thongkam, Pech; Jindabot, Sudarat; Prabpai, Samran; Kongsaeree, Palangpon; Wittisuwannakul, Taveechai; Surawatanawong, Panida; RSC Adv.  (2015) –; doi:10.1039/C5RA06933E

data_7220805
_publ_section_title
;
 Pyridine--Triazole Ligands for Copper--Catalyzed Aerobic Alcohol
 Oxidation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06933E
_journal_year                    2015
_chemical_formula_moiety         'C28 H20 Cu F6 N8 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C28 H24 Cu F6 N8 O8 S2'
_chemical_formula_weight         842.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2014-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2015-04-12 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9015(3)
_cell_length_b                   9.3530(2)
_cell_length_c                   19.7128(4)
_cell_measurement_reflns_used    14245
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.105
_cell_measurement_theta_min      0.998
_cell_volume                     3300.57(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14453
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.6947
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.6066
_refine_diff_density_min         -0.6058
_refine_diff_density_rms         0.1042
_refine_ls_d_res_high            0.7989
_refine_ls_d_res_low             4.8744
_refine_ls_goodness_of_fit_ref   1.0520
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0515
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+4.6192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2769
_reflns_number_total             3373
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra06933e2.cif
_cod_data_source_block           shelxl
_cod_database_code               7220805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4-H4a = O4-H4b
 0.84 with sigma of 0.01
 H4a-H4b
 1.34 with sigma of 0.02
3. Others
 Fixed X: Cu1(0.5)
 Fixed Y: Cu1(0)
 Fixed Z: Cu1(0.5)
4.a Riding coordinates:
 C1(H1), C6(H6), C9(H9), C11(H11), C3(H3), C12(H12), C13(H13), C2(H2), C4(H4),
 C10(H10)
;