#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:33:40 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128030.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_4128030
loop_
_publ_author_name
'Wu, Bao-Lin'
'Hu, Chun-Li'
'Mao, Fei-Fei'
'Tang, Ru-Ling'
'Mao, Jiang-Gao'
_publ_section_title
;
 Highly Polarizable Hg²⁺ Induced a Strong Second Harmonic
 Generation Signal and Large Birefringence in LiHgPO₄.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10188
_journal_page_last               10192
_journal_paper_doi               10.1021/jacs.9b05125
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Hg Li O4 P'
_chemical_formula_weight         302.50
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5946(4)
_cell_length_b                   4.5946(4)
_cell_length_c                   8.0512(10)
_cell_measurement_reflns_used    551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3606
_cell_measurement_theta_min      4.4283
_cell_volume                     169.96(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9474
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1097
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         5.06
_exptl_absorpt_coefficient_mu    45.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.139
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.471
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0290
_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/[σ²(Fo²)+(0.0250P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                242
_reflns_number_total             260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b05125_si_002.cif
_cod_data_source_block           x
_cod_original_sg_symbol_H-M      P-421m
_cod_database_code               4128030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'y+1/2, x+1/2, 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
Hg1 Hg 0.5000 0.0000 0.16122(8) 0.0131(3) Uani 1 4 d S
P1 P 0.0000 0.5000 0.2596(5) 0.0086(8) Uani 1 4 d S
O1 O 0.1845(15) 0.3155(15) 0.1388(15) 0.014(2) Uani 1 2 d S
O2 O 0.1960(16) 0.6960(16) 0.3699(15) 0.017(3) Uani 1 2 d S
Li1 Li 0.5000 0.5000 0.5000 0.010(5) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 '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
O1 Hg1 O1 169.9(6) . 3_655
O1 Hg1 O2 93.3(2) . 3_665
O1 Hg1 O2 93.3(2) 3_655 3_665
O1 Hg1 O2 93.3(2) . 1_545
O1 Hg1 O2 93.3(2) 3_655 1_545
O2 Hg1 O2 99.2(5) 3_665 1_545
O1 P1 O1 101.9(9) 3_565 .
O1 P1 O2 111.1(3) 3_565 .
O1 P1 O2 111.1(3) . .
O1 P1 O2 111.1(3) 3_565 3_565
O1 P1 O2 111.1(3) . 3_565
O2 P1 O2 110.3(9) . 3_565
O1 P1 Li1 89.2(4) 3_565 5_466
O1 P1 Li1 145.67(12) . 5_466
O2 P1 Li1 35.70(17) . 5_466
O2 P1 Li1 94.3(4) 3_565 5_466
O1 P1 Li1 145.67(12) 3_565 .
O1 P1 Li1 89.2(4) . .
O2 P1 Li1 35.70(17) . .
O2 P1 Li1 94.3(4) 3_565 .
Li1 P1 Li1 65.47(7) 5_466 .
O1 P1 Li1 89.2(4) 3_565 1_455
O1 P1 Li1 145.67(12) . 1_455
O2 P1 Li1 94.3(4) . 1_455
O2 P1 Li1 35.70(17) 3_565 1_455
Li1 P1 Li1 65.47(7) 5_466 1_455
Li1 P1 Li1 99.78(13) . 1_455
O1 P1 Li1 145.67(12) 3_565 5_456
O1 P1 Li1 89.2(4) . 5_456
O2 P1 Li1 94.3(4) . 5_456
O2 P1 Li1 35.70(17) 3_565 5_456
Li1 P1 Li1 99.78(13) 5_466 5_456
Li1 P1 Li1 65.47(7) . 5_456
Li1 P1 Li1 65.47(7) 1_455 5_456
P1 O1 Hg1 135.9(7) . .
P1 O2 Li1 116.8(3) . .
P1 O2 Li1 116.8(3) . 5_466
Li1 O2 Li1 111.5(6) . 5_466
P1 O2 Hg1 104.8(6) . 1_565
Li1 O2 Hg1 102.1(3) . 1_565
Li1 O2 Hg1 102.1(3) 5_466 1_565
O2 Li1 O2 106.5(3) 2_566 .
O2 Li1 O2 115.5(6) 2_566 4_656
O2 Li1 O2 106.5(3) . 4_656
O2 Li1 O2 106.5(3) 2_566 3_665
O2 Li1 O2 115.5(6) . 3_665
O2 Li1 O2 106.5(3) 4_656 3_665
O2 Li1 P1 134.0(3) 2_566 .
O2 Li1 P1 27.5(3) . .
O2 Li1 P1 89.6(3) 4_656 .
O2 Li1 P1 101.5(3) 3_665 .
O2 Li1 P1 27.5(3) 2_566 2_566
O2 Li1 P1 89.6(3) . 2_566
O2 Li1 P1 101.5(3) 4_656 2_566
O2 Li1 P1 134.0(3) 3_665 2_566
P1 Li1 P1 114.53(7) . 2_566
O2 Li1 P1 89.6(3) 2_566 1_655
O2 Li1 P1 101.5(3) . 1_655
O2 Li1 P1 134.0(3) 4_656 1_655
O2 Li1 P1 27.5(3) 3_665 1_655
P1 Li1 P1 99.78(13) . 1_655
P1 Li1 P1 114.53(7) 2_566 1_655
O2 Li1 P1 101.5(3) 2_566 2_556
O2 Li1 P1 134.0(3) . 2_556
O2 Li1 P1 27.5(3) 4_656 2_556
O2 Li1 P1 89.6(3) 3_665 2_556
P1 Li1 P1 114.53(7) . 2_556
P1 Li1 P1 99.78(13) 2_566 2_556
P1 Li1 P1 114.53(7) 1_655 2_556
O2 Li1 Li1 34.2(3) 2_566 5_566
O2 Li1 Li1 100.3(3) . 5_566
O2 Li1 Li1 145.8(3) 4_656 5_566
O2 Li1 Li1 79.7(3) 3_665 5_566
P1 Li1 Li1 122.74(3) . 5_566
P1 Li1 Li1 57.26(3) 2_566 5_566
P1 Li1 Li1 57.26(3) 1_655 5_566
P1 Li1 Li1 122.74(3) 2_556 5_566
O2 Li1 Li1 145.8(3) 2_566 5_456
O2 Li1 Li1 79.7(3) . 5_456
O2 Li1 Li1 34.2(3) 4_656 5_456
O2 Li1 Li1 100.3(3) 3_665 5_456
P1 Li1 Li1 57.26(3) . 5_456
P1 Li1 Li1 122.74(3) 2_566 5_456
P1 Li1 Li1 122.74(3) 1_655 5_456
P1 Li1 Li1 57.26(3) 2_556 5_456
Li1 Li1 Li1 180.0 5_566 5_456
O2 Li1 Li1 100.3(3) 2_566 5_556
O2 Li1 Li1 145.8(3) . 5_556
O2 Li1 Li1 79.7(3) 4_656 5_556
O2 Li1 Li1 34.2(3) 3_665 5_556
P1 Li1 Li1 122.74(3) . 5_556
P1 Li1 Li1 122.74(3) 2_566 5_556
P1 Li1 Li1 57.26(3) 1_655 5_556
P1 Li1 Li1 57.26(3) 2_556 5_556
Li1 Li1 Li1 90.0 5_566 5_556
Li1 Li1 Li1 90.0 5_456 5_556
O2 Li1 Li1 79.7(3) 2_566 5_466
O2 Li1 Li1 34.2(3) . 5_466
O2 Li1 Li1 100.3(3) 4_656 5_466
O2 Li1 Li1 145.8(3) 3_665 5_466
P1 Li1 Li1 57.26(3) . 5_466
P1 Li1 Li1 57.26(3) 2_566 5_466
P1 Li1 Li1 122.74(3) 1_655 5_466
P1 Li1 Li1 122.74(3) 2_556 5_466
Li1 Li1 Li1 90.0 5_566 5_466
Li1 Li1 Li1 90.0 5_456 5_466
Li1 Li1 Li1 180.0 5_556 5_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.058(10) .
Hg1 O1 2.058(10) 3_655
Hg1 O2 2.593(11) 3_665
Hg1 O2 2.593(11) 1_545
P1 O1 1.544(10) 3_565
P1 O1 1.544(10) .
P1 O2 1.552(11) .
P1 O2 1.552(11) 3_565
P1 Li1 3.004(3) 5_466
P1 Li1 3.004(3) .
P1 Li1 3.004(3) 1_455
P1 Li1 3.004(3) 5_456
O2 Li1 1.965(7) .
O2 Li1 1.965(7) 5_466
O2 Hg1 2.593(11) 1_565
Li1 O2 1.965(7) 2_566
Li1 O2 1.965(7) 4_656
Li1 O2 1.965(7) 3_665
Li1 P1 3.004(3) 2_566
Li1 P1 3.004(3) 1_655
Li1 P1 3.004(3) 2_556
Li1 Li1 3.2489(3) 5_566
Li1 Li1 3.2489(3) 5_456
Li1 Li1 3.2489(3) 5_556
Li1 Li1 3.2489(3) 5_466
