Nitrite ion sensing properties of ZnTiO3‒TiO2composite thin films deposited from a zinc‒titanium molecular complex
Ehsan, Muhammad Ali; Khaledi, Hamid; Pandikumar, Alagarsamy; Rameshkumar, Perumal; Huang, Nay Ming; Arifin, Zainudin; Mazhar, Muhammad; New J. Chem. 39 (2015) 7442–; doi:10.1039/C5NJ00850F

data_7055015
_publ_section_title
;
 Nitrite ion sensing properties of ZnTiO3--TiO2composite thin films
 deposited from a zinc--titanium molecular complex
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7442
_journal_paper_doi               10.1039/C5NJ00850F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 F24 O28 Ti4 Zn2, C4 H8 O'
_chemical_formula_sum            'C44 H56 F24 O29 Ti4 Zn2'
_chemical_formula_weight         1827.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-18 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2529(2)
_cell_length_b                   20.8320(3)
_cell_length_c                   17.2971(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.22
_cell_volume                     6937.46(17)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_min         0.977
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         15266
_refine_ls_number_restraints     1870
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1170P)^2^+15.5732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.933
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                12687
_reflns_number_total             15266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00850f2.cif
_cod_data_source_block           21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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 (42
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 (90
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055015.cif.
;
_cod_database_code               7055015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.735
_shelx_res_checksum              74860