Azole Functionalized Polyoxo-Titanium Clusters with Sunlight-Driven Dye Degradation Applications: Synthesis, Structure, and Photocatalytic Studies.
Narayanam, Nagaraju; Chintakrinda, Kalpana; Fang, Wei-Hui; Kang, Yao; Zhang, Lei; Zhang, Jian; Inorganic chemistry 55 (2016) 10294–10301; doi:10.1021/acs.inorgchem.6b01551

data_4348749
_publ_section_title
;
 Azole Functionalized Polyoxo-Titanium Clusters with Sunlight-Driven Dye
 Degradation Applications: Synthesis, Structure, and Photocatalytic
 Studies.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10294
_journal_page_last               10301
_journal_paper_doi               10.1021/acs.inorgchem.6b01551
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C84 H136 I0 N4 O34 P6 Ti7 Zn'
_chemical_formula_weight         2332.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.341(5)
_cell_angle_beta                 87.518(4)
_cell_angle_gamma                87.198(4)
_cell_formula_units_Z            2
_cell_length_a                   13.066(3)
_cell_length_b                   20.303(4)
_cell_length_c                   21.364(4)
_cell_measurement_reflns_used    4866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.37
_cell_volume                     5650(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1881
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56124
_diffrn_reflns_point_group_measured_fraction_full 0.969
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.333
_refine_diff_density_min         -1.061
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         24667
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_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3385
_refine_ls_wR_factor_ref         0.3651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9517
_reflns_number_total             24667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01551_si_002.cif
_cod_data_source_block           PTC-42
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348749
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39025
_shelx_hkl_checksum              49131