#------------------------------------------------------------------------------
#$Date: 2021-03-03 11:11:32 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560780
loop_
_publ_author_name
'Yi, Xiu-Guang'
'Zhang, Zhuan-Xia'
'Chen, Wen-Tong'
'Lin, Long-Zhen'
'Chen, Hua-Long'
_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       'ω 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/[σ²(Fo²)+(0.0274P)²+3.5374P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 2.39480(3) 2.00398(2) 0.59927(2) 0.04654(10) Uani 1 1 d . . .
Hg2 Hg 2.76569(4) 1.80239(3) 0.74228(2) 0.05204(10) Uani 1 1 d . . .
Hg3 Hg 3.00634(4) 1.78170(3) 0.53241(2) 0.06372(12) Uani 1 1 d . . .
Tb1 Tb 2.73015(3) 2.48966(2) 1.008672(19) 0.01958(8) Uani 1 1 d . . .
O1W O 2.8417(5) 2.5800(4) 0.9134(3) 0.0423(13) Uani 1 1 d D . .
H1WA H 2.9281 2.5866 0.9240 0.063 Uiso 1 1 calc R . .
O2W O 2.8501(5) 2.3695(4) 1.0846(3) 0.0365(11) Uani 1 1 d D . .
H2WA H 2.8618 2.3131 1.0502 0.055 Uiso 1 1 calc R . .
O3W O 2.8377(9) 1.3888(7) 0.3566(6) 0.109(3) Uani 1 1 d D . .
O4W O 2.9270(10) 2.1615(6) 1.0140(5) 0.103(3) Uani 1 1 d D . .
O5W O 2.5841(10) 2.3576(6) 0.4269(5) 0.092(2) Uani 1 1 d D . .
O6W O 2.6870(8) 3.2866(5) 1.1949(5) 0.0696(18) Uani 1 1 d D . .
Cl1 Cl 2.3633(2) 1.86467(15) 0.47467(14) 0.0591(6) Uani 1 1 d . . .
Cl2 Cl 2.4340(2) 2.15292(15) 0.71689(13) 0.0497(5) Uani 1 1 d . . .
Cl3 Cl 2.5619(2) 1.87806(17) 0.68374(15) 0.0598(6) Uani 1 1 d . . .
Cl4 Cl 2.9196(2) 1.9570(2) 0.84523(17) 0.0754(7) Uani 1 1 d . . .
Cl5 Cl 2.6444(3) 1.72452(18) 0.84527(16) 0.0679(7) Uani 1 1 d . . .
Cl6 Cl 2.8308(2) 1.66649(16) 0.62446(15) 0.0615(6) Uani 1 1 d . . .
Cl7 Cl 3.0060(2) 1.63519(19) 0.41226(18) 0.0792(8) Uani 1 1 d . . .
Cl8 Cl 2.8315(2) 1.90027(17) 0.49917(14) 0.0638(6) Uani 1 1 d . . .
Cl9 Cl 3.1515(2) 1.88572(17) 0.65856(14) 0.0586(6) Uani 1 1 d . . .
O1 O 2.3330(4) 2.4745(3) 0.8529(3) 0.0281(10) Uani 1 1 d . . .
O2 O 2.5582(4) 2.4701(3) 0.8946(3) 0.0300(10) Uani 1 1 d . . .
O3 O 3.0555(4) 2.4129(3) 0.9181(3) 0.0336(11) Uani 1 1 d . . .
O4 O 2.8270(4) 2.3572(3) 0.9132(3) 0.0345(11) Uani 1 1 d . . .
O5 O 2.4332(4) 2.6647(3) 1.0008(3) 0.0303(10) Uani 1 1 d . . .
O6 O 2.6641(4) 2.6681(3) 1.0399(3) 0.0303(11) Uani 1 1 d . . .
N1 N 2.5367(7) 2.3930(5) 0.5874(4) 0.0453(16) Uani 1 1 d . . .
H1B H 2.5533 2.3799 0.5362 0.054 Uiso 1 1 calc R . .
N2 N 2.9482(7) 2.0994(5) 0.6659(4) 0.0496(17) Uani 1 1 d . . .
H2B H 2.9491 2.0499 0.6195 0.059 Uiso 1 1 calc R . .
N3 N 2.6013(7) 3.0546(4) 1.1326(4) 0.0485(17) Uani 1 1 d . . .
H3A H 2.6105 3.1245 1.1535 0.058 Uiso 1 1 calc R . .
C1 C 2.6419(9) 2.4098(6) 0.6473(6) 0.048(2) Uani 1 1 d . . .
H1A H 2.7330 2.4059 0.6335 0.058 Uiso 1 1 calc R . .
C2 C 2.6222(7) 2.4334(5) 0.7313(4) 0.0363(17) Uani 1 1 d . . .
H2A H 2.6982 2.4459 0.7736 0.044 Uiso 1 1 calc R . .
C3 C 2.4861(6) 2.4375(4) 0.7495(4) 0.0248(14) Uani 1 1 d . . .
C4 C 2.3755(7) 2.4183(6) 0.6850(5) 0.0367(17) Uani 1 1 d . . .
H4A H 2.2830 2.4208 0.6966 0.044 Uiso 1 1 calc R . .
C5 C 2.4041(9) 2.3956(6) 0.6039(5) 0.050(2) Uani 1 1 d . . .
H5A H 2.3304 2.3820 0.5600 0.060 Uiso 1 1 calc R . .
C6 C 2.4574(6) 2.4632(4) 0.8398(4) 0.0220(13) Uani 1 1 d . . .
C7 C 3.0692(8) 2.1642(7) 0.7030(5) 0.054(2) Uani 1 1 d . . .
H7A H 3.1527 2.1538 0.6802 0.065 Uiso 1 1 calc R . .
C8 C 3.0695(7) 2.2449(6) 0.7739(5) 0.0438(19) Uani 1 1 d . . .
H8A H 3.1533 2.2913 0.7998 0.053 Uiso 1 1 calc R . .
C9 C 2.9463(6) 2.2591(4) 0.8080(4) 0.0227(13) Uani 1 1 d . . .
C10 C 2.8219(7) 2.1884(5) 0.7674(5) 0.0378(17) Uani 1 1 d . . .
H10A H 2.7367 2.1968 0.7887 0.045 Uiso 1 1 calc R . .
C11 C 2.8272(8) 2.1070(5) 0.6963(5) 0.0437(19) Uani 1 1 d . . .
H11A H 2.7463 2.0574 0.6696 0.052 Uiso 1 1 calc R . .
C12 C 2.9424(6) 2.3503(5) 0.8862(4) 0.0223(13) Uani 1 1 d . . .
C13 C 2.4729(9) 2.9994(6) 1.1064(5) 0.049(2) Uani 1 1 d . . .
H13A H 2.3944 3.0355 1.1115 0.059 Uiso 1 1 calc R . .
C14 C 2.4559(8) 2.8881(5) 1.0717(5) 0.0401(18) Uani 1 1 d . . .
H14A H 2.3658 2.8479 1.0525 0.048 Uiso 1 1 calc R . .
C15 C 2.5735(6) 2.8362(4) 1.0653(4) 0.0240(14) Uani 1 1 d . . .
C16 C 2.7078(7) 2.8982(5) 1.0940(5) 0.0365(17) Uani 1 1 d . . .
H16A H 2.7890 2.8653 1.0897 0.044 Uiso 1 1 calc R . .
C17 C 2.7165(8) 3.0081(6) 1.1283(5) 0.048(2) Uani 1 1 d . . .
H17A H 2.8047 3.0509 1.1491 0.057 Uiso 1 1 calc R . .
C18 C 2.5551(6) 2.7114(4) 1.0323(4) 0.0249(14) Uani 1 1 d . . .
H1WB H 2.806(5) 2.640(3) 0.907(4) 0.020(17) Uiso 1 1 d D . .
H2WB H 2.792(9) 2.363(8) 1.122(5) 0.11(4) Uiso 1 1 d D . .
H4WA H 2.991(9) 2.138(10) 1.046(7) 0.14(5) Uiso 1 1 d D . .
H5WA H 2.674(3) 2.358(7) 0.416(6) 0.06(3) Uiso 1 1 d D . .
H6WA H 2.713(12) 3.273(9) 1.244(4) 0.12(5) Uiso 1 1 d D . .
H3WA H 2.87(4) 1.35(3) 0.313(18) 0.6(3) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Hg1 Cl1 174.95(7) . .
Cl2 Hg1 Cl3 92.08(7) . .
Cl1 Hg1 Cl3 90.83(7) . .
Cl6 Hg2 Cl4 128.29(8) . .
Cl6 Hg2 Cl3 106.53(8) . .
Cl4 Hg2 Cl3 107.00(8) . .
Cl6 Hg2 Cl5 114.96(7) . .
Cl4 Hg2 Cl5 97.44(9) . .
Cl3 Hg2 Cl5 98.67(8) . .
Cl7 Hg3 Cl9 141.45(8) . .
Cl7 Hg3 Cl8 108.89(9) . .
Cl9 Hg3 Cl8 106.59(8) . .
Cl7 Hg3 Cl6 98.71(8) . .
Cl9 Hg3 Cl6 91.19(7) . .
Cl8 Hg3 Cl6 97.35(7) . .
O3 Tb1 O2 56.37(10) 2_;:7 .
O3 Tb1 O5 2.65(1) 2_;:7 2_::7
O2 Tb1 O5 58.55(10) . 2_::7
O3 Tb1 O4 37.25(10) 2_;:7 .
O2 Tb1 O4 84.24(16) . .
O5 Tb1 O4 34.67(10) 2_::7 .
O3 Tb1 O6 134.94(11) 2_;:7 .
O2 Tb1 O6 78.66(15) . .
O5 Tb1 O6 136.96(11) 2_::7 .
O4 Tb1 O6 145.70(15) . .
O3 Tb1 O1 2.81(1) 2_;:7 2_::7
O2 Tb1 O1 58.72(10) . 2_::7
O5 Tb1 O1 77.36(15) 2_::7 2_::7
O4 Tb1 O1 34.53(10) . 2_::7
O6 Tb1 O1 137.12(11) . 2_::7
O3 Tb1 O1W 88.78(12) 2_;:7 .
O2 Tb1 O1W 73.20(15) . .
O5 Tb1 O1W 88.08(12) 2_::7 .
O4 Tb1 O1W 72.45(16) . .
O6 Tb1 O1W 74.22(15) . .
O1 Tb1 O1W 88.09(12) 2_::7 .
O3 Tb1 O2W 85.14(11) 2_;:7 .
O2 Tb1 O2W 138.93(15) . .
O5 Tb1 O2W 83.44(11) 2_::7 .
O4 Tb1 O2W 69.82(16) . .
O6 Tb1 O2W 138.88(16) . .
O1 Tb1 O2W 83.29(11) 2_::7 .
O1W Tb1 O2W 124.30(15) . .
Tb1 O1W H1WA 109.5 . .
Tb1 O1W H1WB 116(4) . .
H1WA O1W H1WB 116.3 . .
Tb1 O2W H2WA 109.5 . .
Tb1 O2W H2WB 102(6) . .
H2WA O2W H2WB 117.5 . .
Hg2 Cl3 Hg1 162.51(9) . .
Hg2 Cl6 Hg3 108.24(7) . .
C6 O1 Tb1 81.3(3) . 2_::7
C6 O2 Tb1 173.5(4) . .
C12 O3 Tb1 46.0(3) . 2_;:7
C12 O4 Tb1 136.4(4) . .
C18 O5 Tb1 123.8(3) . 2_::7
C18 O6 Tb1 138.7(4) . .
C1 N1 C5 121.3(7) . .
C1 N1 H1B 119.4 . .
C5 N1 H1B 119.4 . .
C11 N2 C7 123.5(6) . .
C11 N2 H2B 118.3 . .
C7 N2 H2B 118.3 . .
C13 N3 C17 123.3(6) . .
C13 N3 H3A 118.4 . .
C17 N3 H3A 118.4 . .
N1 C1 C2 122.0(7) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 117.4(7) . .
C3 C2 H2A 121.3 . .
C1 C2 H2A 121.3 . .
C2 C3 C4 119.8(6) . .
C2 C3 C6 120.1(6) . .
C4 C3 C6 120.2(5) . .
C5 C4 C3 119.1(6) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N1 C5 C4 120.4(8) . .
N1 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
O2 C6 O1 125.4(6) . .
O2 C6 C3 117.5(5) . .
O1 C6 C3 117.0(6) . .
N2 C7 C8 119.4(6) . .
N2 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C7 C8 C9 120.2(7) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C8 C9 C10 118.6(6) . .
C8 C9 C12 121.5(6) . .
C10 C9 C12 119.9(5) . .
C11 C10 C9 119.1(6) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
N2 C11 C10 119.2(7) . .
N2 C11 H11A 120.4 . .
C10 C11 H11A 120.4 . .
O4 C12 O3 125.5(6) . .
O4 C12 C9 117.4(5) . .
O3 C12 C9 117.1(5) . .
N3 C13 C14 119.3(7) . .
N3 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C13 C14 C15 119.4(7) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C14 C15 C16 119.3(6) . .
C14 C15 C18 119.7(6) . .
C16 C15 C18 120.9(5) . .
C17 C16 C15 118.1(6) . .
C17 C16 H16A 121.0 . .
C15 C16 H16A 121.0 . .
N3 C17 C16 120.6(7) . .
N3 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
O5 C18 O6 127.6(5) . .
O5 C18 C15 115.9(5) . .
O6 C18 C15 116.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl2 2.302(2) .
Hg1 Cl1 2.312(2) .
Hg1 Cl3 2.925(2) .
Hg2 Cl6 2.439(2) .
Hg2 Cl4 2.453(2) .
Hg2 Cl3 2.512(2) .
Hg2 Cl5 2.517(2) .
Hg3 Cl7 2.348(2) .
Hg3 Cl9 2.367(2) .
Hg3 Cl8 2.513(2) .
Hg3 Cl6 2.916(2) .
Tb1 O3 2.312(4) 2_;:7
Tb1 O2 2.329(4) .
Tb1 O5 2.329(4) 2_::7
Tb1 O4 2.346(4) .
Tb1 O6 2.382(4) .
Tb1 O1 2.383(4) 2_::7
Tb1 O1W 2.457(4) .
Tb1 O2W 2.546(5) .
O1W H1WA 0.8200 .
O1W H1WB 0.900(5) .
O2W H2WA 0.8200 .
O2W H2WB 0.900(5) .
O3W H3WA 0.900(5) .
O4W H4WA 0.900(5) .
O5W H5WA 0.899(5) .
O6W H6WA 0.900(5) .
O1 C6 1.254(7) .
O1 Tb1 2.383(4) 2_::7
O2 C6 1.241(7) .
O3 C12 1.245(7) .
O3 Tb1 2.312(4) 2_;:7
O4 C12 1.240(7) .
O5 C18 1.242(7) .
O5 Tb1 2.329(4) 2_::7
O6 C18 1.253(7) .
N1 C1 1.302(10) .
N1 C5 1.332(9) .
N1 H1B 0.8600 .
N2 C11 1.317(9) .
N2 C7 1.330(10) .
N2 H2B 0.8600 .
N3 C13 1.313(10) .
N3 C17 1.318(9) .
N3 H3A 0.8600 .
C1 C2 1.388(10) .
C1 H1A 0.9300 .
C2 C3 1.375(8) .
C2 H2A 0.9300 .
C3 C4 1.383(9) .
C3 C6 1.514(8) .
C4 C5 1.367(10) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.344(10) .
C7 H7A 0.9300 .
C8 C9 1.373(8) .
C8 H8A 0.9300 .
C9 C10 1.397(9) .
C9 C12 1.506(8) .
C10 C11 1.363(10) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C13 C14 1.370(9) .
C13 H13A 0.9300 .
C14 C15 1.377(8) .
C14 H14A 0.9300 .
C15 C16 1.395(9) .
C15 C18 1.526(8) .
C16 C17 1.358(9) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
