Mechanisms of the polyol reduction of copper(ii) salts depending on the anion type and diol chain length.
Teichert, Johannes; Doert, Thomas; Ruck, Michael; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14085–14093; doi:10.1039/c8dt03034k

data_7047626
_publ_section_title
;
 Mechanisms of the polyol reduction of copper(ii) salts depending on the
 anion type and diol chain length.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14085
_journal_page_last               14093
_journal_paper_doi               10.1039/c8dt03034k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H14 Cu3 O8'
_chemical_formula_sum            'C8 H14 Cu3 O8'
_chemical_formula_weight         428.81
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                85.166(3)
_cell_angle_beta                 83.523(3)
_cell_angle_gamma                75.803(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2381(6)
_cell_length_b                   8.3264(6)
_cell_length_c                   9.8035(7)
_cell_measurement_reflns_used    1422
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.53
_cell_volume                     646.64(8)
_computing_cell_refinement       'APEX3 v2017.3 (Bruker, USA, 2017)'
_computing_data_collection       'APEX3 v2017.3 (Bruker, USA, 2017)'
_computing_data_reduction        'APEX3 v2017.3 (Bruker, USA, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10600
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0507 before and 0.0390 after correction. The Ratio of minimum to maximum transmission is 0.9248. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2031
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03034k2.cif
_cod_data_source_block           cu3(oac)2(eg)2
_cod_depositor_comments          'Adding full bibliography for 7047626.cif.'
_cod_database_code               7047626
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C3)
Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C5(H5A,H5B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              94543
_olex2_submission_special_instructions 'No special instructions were received'