Morphotropy and Temperature-Driven Polymorphism in A2Th(AsO4)2 (A = Li, Na, K, Rb, Cs) Series.
Yu, Na; Klepov, Vladislav V.; Modolo, Giuseppe; Bosbach, Dirk; Suleimanov, Evgeny V.; Gesing, Thorsten M.; Robben, Lars; Alekseev, Evgeny V.; Inorganic chemistry 53 (2014) 11231–11241; doi:10.1021/ic5018246

data_4341198
_publ_section_title
;
 Morphotropy and Temperature-Driven Polymorphism in A2Th(AsO4)2 (A = Li,
 Na, K, Rb, Cs) Series.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11231
_journal_page_last               11241
_journal_paper_doi               10.1021/ic5018246
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'As2 Li2 O8 Th'
_chemical_formula_weight         523.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1841(3)
_cell_length_b                   13.7468(4)
_cell_length_c                   5.63541(17)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8224
_cell_measurement_theta_min      3.7472
_cell_volume                     682.17(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3093
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    31.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.630
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+32.4703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1381
_reflns_number_total             1562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018246_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341195--4341199.cif.
;
_cod_original_cell_volume        682.17(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341198