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_7042689
_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            'La7 O7 Se5 V'
_chemical_formula_weight         1530.1
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2014
_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                   3.9859(2)
_cell_length_b                   12.8627(5)
_cell_length_c                   32.2904(14)
_cell_measurement_reflns_used    2020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      3.235
_cell_volume                     1655.51(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            6698
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.261
_exptl_absorpt_coefficient_mu    29.182
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5705
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.139
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0339P)^2^+80.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                769
_reflns_number_total             854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00779e2.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'La7 O7 Se5 V1'
_cod_database_code               7042689
_shelxl_version_number           2014-3
_shelx_res_checksum              96724