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_7042686
_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_formula_sum            'La O Se2 V'
_chemical_formula_weight         363.8
_chemical_name_common            lanthanum_vanadium_selenide_oxide
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1917(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7119(4)
_cell_length_b                   3.88570(10)
_cell_length_c                   8.4363(3)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.07
_cell_measurement_theta_min      2.41
_cell_volume                     383.92(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5307
_diffrn_reflns_theta_full        35.07
_diffrn_reflns_theta_max         35.07
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    32.144
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.2914
_exptl_crystal_description       rod
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.38
_refine_ls_extinction_coef       1050(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.50
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.0447
_refine_ls_shift/su_mean         0.0089
_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          0.0461
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                866
_reflns_number_total             943
_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:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_original_formula_sum        'La1 O1 Se2 V1'
_cod_database_code               7042686