Expansion of the structural diversity of f-element bearing molybdate iodates: synthesis, structures, and optical properties.
Lin, Jian; Liu, Qi; Yue, Zenghui; Diefenbach, Kariem; Cheng, Liwei; Lin, Yuejian; Wang, Jian-Qiang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4823–4829; doi:10.1039/c8dt05120h

data_7048843
_publ_section_title
;
 Expansion of the structural diversity of f-element bearing molybdate
 iodates: synthesis, structures, and optical properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4823
_journal_page_last               4829
_journal_paper_doi               10.1039/c8dt05120h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         FIMoO7Th
_chemical_formula_sum            'F I Mo O7 Th'
_chemical_formula_weight         585.88
_chemical_melting_point          ?
_chemical_name_common            'Thorium molybdate iodate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-20 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.261(3)
_cell_length_b                   8.769(4)
_cell_length_c                   21.820(8)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      3.370
_cell_volume                     1389.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5098
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    27.645
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.627
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1397
_reflns_number_total             1590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05120h2.cif
_cod_data_source_block           Th
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048837--7048847.cif.
;
_cod_original_cell_volume        1389.3(9)
_cod_database_code               7048843
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64130