Flux Synthesis, Crystal Structures, and Physical Properties of New Lanthanum Vanadium Oxyselenides
Peschke, Simon; Gamperl, Lisa; Weippert, Valentin; Johrendt, Dirk; Dalton Trans.  (2017) –; doi:10.1039/C7DT00779E

data_7042690
_publ_section_title
;
 Flux Synthesis, Crystal Structures, and Physical Properties of New
 Lanthanum Vanadium Oxyselenides
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00779E
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'La13 O15 Se16 V7'
_chemical_formula_sum            'La13 O15 Se16 V7'
_chemical_formula_weight         3665.77
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   ' .'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9383(1)
_cell_length_b                   54.0091(6)
_cell_length_c                   18.3488(8)
_cell_measurement_reflns_used    351
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.81
_cell_measurement_theta_min      2.52
_cell_volume                     3902.9(2)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_k_min       -83
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73357
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        35.01
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    30.423
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    6.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.120
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    ' .'
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     W=1/(\S^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                5694
_reflns_number_total             6370
_reflns_threshold_expression     i>3\s(i)
_cod_data_source_file            c7dt00779e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042690