An integrated electrochromic supercapacitor based on nanostructured Er-containing titania using an Er(iii)-doped polyoxotitanate cage
Lv, Yaokang; Du, Weishi; Ren, Yan; Cai, Zhiwei; Yu, Kuai; Zhang, Cheng; Chen, Zuofeng; Wright, Dominic S.; Inorganic Chemistry Frontiers 3 (2016) 1119–; doi:10.1039/C6QI00114A

data_4349477
_publ_section_title
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 An integrated electrochromic supercapacitor based on nanostructured
 Er-containing titania using an Er(iii)-doped polyoxotitanate cage
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_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1119
_journal_paper_doi               10.1039/C6QI00114A
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C42 H105 Er O28 Ti8'
_chemical_formula_sum            'C42 H105 Er O28 Ti8'
_chemical_formula_weight         1608.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.633(3)
_cell_angle_beta                 95.552(3)
_cell_angle_gamma                108.856(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7613(11)
_cell_length_b                   13.6635(12)
_cell_length_c                   22.0141(17)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      24.6175
_cell_measurement_theta_min      2.6483
_cell_volume                     3547.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  Bruker
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33108
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.4011
_exptl_absorpt_correction_T_min  0.1949
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12374
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+6.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                9125
_reflns_number_total             12374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00114a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349477