Molybdenum-titanium oxo-cluster, an efficient electrochemical catalyst for the facile preparation of black titanium dioxide film.
Yang, Lei; Shu, Xian-Ping; Fu, Meng-Yuan; Wang, Hao-Yu; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10516–10522; doi:10.1039/d0dt01959c

data_7704919
_publ_section_title
;
 Molybdenum-titanium oxo-cluster, an efficient electrochemical catalyst
 for the facile preparation of black titanium dioxide film.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10516
_journal_page_last               10522
_journal_paper_doi               10.1039/d0dt01959c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H0 Mo4 O29 Ti4'
_chemical_formula_weight         1639.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4496(15)
_cell_length_b                   11.4429(9)
_cell_length_c                   29.881(2)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.47
_cell_volume                     6650.3(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_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  0.0972
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.463
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(12)
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13640
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      2.160
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0100P)^2^+110.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                10925
_reflns_number_total             13640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01959c3.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7704919--7704922.cif.

 Adding full bibliography for 7704919--7704922.cif.
;
_cod_original_cell_volume        6650.4(9)
_cod_database_code               7704919
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              10195