The synthesis and characterization of a hexanuclear copper‒yttrium complex for deposition of semiconducting CuYO2‒0.5Cu2O composite thin films
Ahmed, Sohail; Mansoor, Muhammad Adil; Basirun, Wan Jefrey; Sookhakian, Mehran; Huang, Nay Ming; Mun, Lo Kong; Söhnel, Tilo; Arifin, Zainudin; Mazhar, Muhammad; New J. Chem. 39 (2015) 1031–; doi:10.1039/C4NJ01602E

data_7054551
_publ_section_title
;
 The synthesis and characterization of a hexanuclear copper--yttrium
 complex for deposition of semiconducting CuYO2--0.5Cu2O composite thin
 films
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1031
_journal_paper_doi               10.1039/C4NJ01602E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety
'0.25(C39.6 H82 Cu4 N6 O23.69 Y2), 0.5(C7 H8)'
_chemical_formula_sum            'C13.4 H24.5 Cl0 Cu N1.5 O5.92 Y0.5'
_chemical_formula_weight         409.40
_chemical_name_systematic
;
Bis[aquatri(dimethylaminoethanolato)yttrium dicopper(II) triacetate] toluene sovate
;
_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_date             2014-06-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;
_audit_update_record
;
2014-06-23 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.486(2)
_cell_angle_beta                 85.811(2)
_cell_angle_gamma                83.394(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4934(3)
_cell_length_b                   13.2045(4)
_cell_length_c                   14.6990(5)
_cell_measurement_reflns_used    42424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      1.43
_cell_measurement_theta_min      27.99
_cell_volume                     1777.66(10)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42424
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         1.426
_exptl_absorpt_coefficient_mu    2.862
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             845
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0358P)^2^+1.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7285
_reflns_number_total             8534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj01602e2.cif
_cod_data_source_block           cuyo
_cod_depositor_comments          'Adding full bibliography for 7054551.cif.'
_cod_original_formula_sum        'C13.40 H24.50 Cl0 Cu N1.50 O5.92 Y0.50'
_cod_database_code               7054551
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(O1A)
3. Others
 Fixed Sof: O4(0.8) O5(0.8) O1A(0.2) C13(0.8)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12C,H12D,H12E), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.434
_shelx_res_checksum              2190
_shelxl_version_number           2013-4