Aerosol assisted chemical vapour deposition of Cu‒ZnO composite from single source precursors
Shahid, Muhammad; Mazhar, Muhammad; Hamid, Mazhar; O' Brien, Paul; Malik, Mohammad A.; Helliwell, Madeleine; Raftery, James; Dalton Transactions  (2009) 5487–5494; doi:10.1039/b903406d

data_7001672
_publ_section_title
;
 Aerosol assisted chemical vapour deposition of Cu--ZnO composite from
 single source precursors
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5487
_journal_page_last               5494
_journal_paper_doi               10.1039/b903406d
_journal_year                    2009
_chemical_formula_sum            'C24 H40 Cu3 F12 N4 O12 Zn'
_chemical_formula_weight         1060.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9527(14)
_cell_length_b                   20.757(2)
_cell_length_c                   14.0478(14)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1935
_cell_measurement_theta_min      2.466
_cell_volume                     3936.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33326
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.6065
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+12.6168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                7576
_reflns_number_total             9308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903406d.txt
_cod_data_source_block           s2725m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001672