Hydrothermal synthesis and structural characterization of several complex rare earth tantalates: Ln<sub>2</sub>TaO<sub>5</sub>(OH) (Ln = La, Pr) and Ln<sub>3</sub>Ta<sub>2</sub>O<sub>9</sub>(OH) (Ln = Pr, Nd).
Sanjeewa, Liurukara D.; Fulle, Kyle; McMillen, Colin D.; Kolis, Joseph W.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7704–7713; doi:10.1039/c9dt00059c

data_7701584
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of several complex
 rare earth tantalates: Ln<sub>2</sub>TaO<sub>5</sub>(OH) (Ln = La, Pr)
 and Ln<sub>3</sub>Ta<sub>2</sub>O<sub>9</sub>(OH) (Ln = Pr, Nd).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7704
_journal_page_last               7713
_journal_paper_doi               10.1039/c9dt00059c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'H Nd3 O10 Ta2'
_chemical_formula_weight         955.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-04 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3122(8)
_cell_length_b                   5.5525(2)
_cell_length_c                   7.6800(3)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      2.85
_cell_volume                     823.53(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11500
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         2.854
_diffrn_source                   Ius
_exptl_absorpt_coefficient_mu    45.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    7.708
_exptl_crystal_description       column
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       0.00368(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+3.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                778
_reflns_number_total             827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00059c2.cif
_cod_data_source_block           5
_cod_database_code               7701584
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.093
_shelx_estimated_absorpt_t_max   0.173
_shelx_res_checksum              13525