Structural transformation of Bi1-x/3V1-xMoxO4 solid solutions for light-driven water oxidation.
Terebilenko, Kateryna V.; Bychkov, Konstantin L.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.; Pavliuk, Mariia V.; Thapper, Anders; Tokmenko, Inna I.; Nasieka, Iurii M.; Strelchuk, Viktor V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3895–3904; doi:10.1039/c5dt04829j

data_7038117
_publ_section_title
;
 Structural transformation of Bi1-x/3V1-xMoxO4 solid solutions for
 light-driven water oxidation.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3895
_journal_page_last               3904
_journal_paper_doi               10.1039/c5dt04829j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Bi0.97 Mo0.07 O4 V0.93'
_chemical_formula_weight         320.93
_chemical_name_systematic
;
 'Bismuth Vanadium Moybdenum oxide'
;
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-07-14T17:08:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.244(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1153(3)
_cell_length_b                   11.7022(5)
_cell_length_c                   5.1878(2)
_cell_measurement_reflns_used    2713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.3890
_cell_measurement_theta_min      3.4880
_cell_volume                     310.54(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9388
_diffrn_reflns_theta_full        65
_diffrn_reflns_theta_max         66.32
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    57.806
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_preparation       'photocatalitic properties'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.587
_refine_diff_density_min         -5.893
_refine_diff_density_rms         0.686
_refine_ls_extinction_coef       0.0138(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2033
_reflns_number_total             2700
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt04829j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038117.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7038117