Semiconducting composite oxide Y2CuO4-5CuO thin films for investigation of photoelectrochemical properties.
Ahmed, Sohail; Mansoor, Muhammad Adil; Mazhar, Muhammad; Söhnel, Tilo; Khaledi, Hamid; Basirun, Wan Jefrey; Arifin, Zainudin; Abubakar, Shahzad; Muhammad, Bakhtiar; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8523–8529; doi:10.1039/c4dt00719k

data_7030358
_publ_section_title
;
 Semiconducting composite oxide Y2CuO4-5CuO thin films for investigation
 of photoelectrochemical properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8523
_journal_page_last               8529
_journal_paper_doi               10.1039/c4dt00719k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
' C81.40 H184.60 Cl1.40 Cu12 N12 O53.20 Y4, 6(H2 O)'
_chemical_formula_sum            'C81.4 H196.6 Cl1.4 Cu12 N12 O59.2 Y4'
_chemical_formula_weight         3458.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.863(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.3199(9)
_cell_length_b                   13.7789(6)
_cell_length_c                   23.2330(10)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.24
_cell_volume                     6873.1(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            113043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.756
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             3541
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12795
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0323P)^2^+10.8618P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8979
_reflns_number_total             12795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00719k2.cif
_cod_data_source_block           ycuo2
_cod_depositor_comments          'Adding full bibliography for 7030358.cif.'
_cod_original_formula_sum        ' C81.40 H196.60 Cl1.40 Cu12 N12 O59.20 Y4'
_cod_database_code               7030358
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.715
_shelxl_version_number           2013-2
_shelx_res_checksum              59931