Photoluminescence and semiconductor properties of two novel lanthanide-mercury compounds with one-dimensional chain-like structures
Yi, Xiu-Guang; Zhang, Zhuan-Xia; Chen, Wen-Tong; Lin, Long-Zhen; Chen, Hua-Long; Journal of Solid State Chemistry 266 (2018) 16–22; doi:10.1016/j.jssc.2018.07.004

data_1560780
_publ_section_title
;
 Photoluminescence and semiconductor properties of two novel
 lanthanide-mercury compounds with one-dimensional chain-like structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              16
_journal_page_last               22
_journal_paper_doi               10.1016/j.jssc.2018.07.004
_journal_volume                  266
_journal_year                    2018
_chemical_formula_moiety         '[Tb(IA)3(H2O)2]nn(Hg3Cl9).4nH2O'
_chemical_formula_sum            'C18 H27 Cl9 Hg3 N3 O12 Tb'
_chemical_formula_weight         1557.17
_chemical_name_common            '[Tb(IA)3(H2O)2]nn(Hg3Cl9).4nH2O'
_chemical_name_systematic
; 
'[Tb(IA)3(H2O)2]nn(Hg3Cl9).4nH2O'
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.588(4)
_cell_angle_beta                 95.691(3)
_cell_angle_gamma                96.945(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5995(3)
_cell_length_b                   12.8103(5)
_cell_length_c                   16.6739(8)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4390
_cell_measurement_theta_min      3.7880
_cell_volume                     1941.85(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0894
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21382
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    14.293
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                                   
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)           
Empirical absorption correction using spherical harmonics,          
 implemented in SCALE3 ABSPACK scaling algorithm.                   
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+3.5374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                5726
_reflns_number_total             6804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-266-16.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1941.85(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1560780