Fabrication of CuO-1.5ZrO2 composite thin film, from heteronuclear molecular complex and its electrocatalytic activity towards methanol oxidation
Mazhar, Muhammad; Ehsan, Muhammad Ali; Abbas, Hakeem; Khaledi, Hamid; Shahid, Muhammad Mehmood; Pandikumar, Alagarsamy; Huang, Nay Ming; RSC Adv.  (2015) –; doi:10.1039/C5RA18053H

data_7223381
_publ_section_title
;
 Fabrication of CuO-1.5ZrO2 composite thin film, from heteronuclear
 molecular complex and its electrocatalytic activity towards methanol
 oxidation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18053H
_journal_year                    2015
_chemical_formula_moiety         'C44 H84 Cu4 N4 O36 Zr6, H2 O'
_chemical_formula_sum            'C44 H86 Cu4 N4 O37 Zr6'
_chemical_formula_weight         2064.64
_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_method           SHELXL-2014/7
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                77.8260(10)
_cell_angle_beta                 79.3910(10)
_cell_angle_gamma                70.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0851(2)
_cell_length_b                   13.2867(3)
_cell_length_c                   23.8841(4)
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.20
_cell_volume                     3516.00(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37836
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.643
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.3605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       Block
_exptl_crystal_F_000             2060
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         18727
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0362P)^2^+0.2181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13809
_reflns_number_total             18727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra18053h2.cif
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7223381
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              82928