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_7048846
_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         ErIMo2O12
_chemical_formula_sum            'Er I Mo2 O12'
_chemical_formula_weight         678.04
_chemical_melting_point          ?
_chemical_name_common            'Erbium molybdate iodate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.3336(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5508(4)
_cell_length_b                   11.3352(6)
_cell_length_c                   11.2366(6)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.575
_cell_measurement_theta_min      2.553
_cell_volume                     960.94(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    14.494
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    4.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00240(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0135P)^2^+3.2673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2102
_reflns_number_total             2222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05120h2.cif
_cod_data_source_block           Er
_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_database_code               7048846
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              17005