Undulated oxo-centered layers in PbLn3O4(VO4) (Ln= La and Nd) and relationship with Nd4O4(GeO4)
Colmont, Marie; Mentré, Olivier; Henry, Natacha; Pautrat, Alain; Leclercq, Bastien; Capet, Frédéric; Djelal, Nora; Roussel, Pascal; Journal of Solid State Chemistry 260 (2018) 101–105; doi:10.1016/j.jssc.2018.01.016

data_1561193
_publ_section_title
;
 Undulated oxo-centered layers in PbLn3O4(VO4) (Ln= La and Nd) and
 relationship with Nd4O4(GeO4)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1016/j.jssc.2018.01.016
_journal_volume                  260
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_sum            'La3 O8 Pb V'
_chemical_formula_weight         802.8
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8708(4)
_cell_length_b                   17.8771(12)
_cell_length_c                   7.8989(5)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      3.442
_cell_volume                     829.01(10)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle 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  0.0309
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3959
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    36.458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.4325
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.50
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0184
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0234
_reflns_number_gt                488
_reflns_number_total             505
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2018-260-101.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'La3 O8 Pb1 V1'
_cod_database_code               1561193