#------------------------------------------------------------------------------
#$Date: 2021-07-07 01:28:26 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003994.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_4003994
loop_
_publ_author_name
'Routledge, Kieran'
'Vir, Praveen'
'Cook, Nicholas'
'Murgatroyd, Philip A. E.'
'Ahmed, Sheikh J.'
'Savvin, Stanislav N.'
'Claridge, John B.'
'Alaria, Jonathan'
_publ_section_title
;
 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01448
_journal_year                    2021
_chemical_formula_analytical     N/A
_chemical_formula_iupac          GaMo4Se8
_chemical_formula_moiety         'Ga Mo4 Se8'
_chemical_formula_structural     GaMo4Se8
_chemical_formula_sum            'Ga Mo4 Se8'
_chemical_formula_weight         1085.2
_chemical_name_common            GaMo4Se8
_chemical_name_systematic        GaMo4Se8
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2022(6)
_cell_length_b                   10.2022(6)
_cell_length_c                   10.2022(6)
_cell_measurement_reflns_used    724
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      3.46
_cell_volume                     1061.89(11)
_diffrn_ambient_temperature      300
_diffrn_detector                 'Rigaku Saturn724+ detector'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            724
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    34.459
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.7877
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.059
_refine_ls_abs_structure_details
'  57 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_coef       0.00297(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    1.48
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_reflns         136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0229
_refine_ls_wR_factor_ref         0.0230
_reflns_number_gt                121
_reflns_number_total             136
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm1c01448_si_009.cif
_cod_data_source_block           I
_cod_original_cell_volume        1061.90(19)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003994
_publcif_datablock.id            {99feef2a-ef36-4605-8182-2b3aa0ed59fc}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 y,x,z
14 -y,-x,z
15 y,-x,-z
16 -y,x,-z
17 x,z,y
18 -x,z,-y
19 -x,-z,y
20 x,-z,-y
21 z,y,x
22 z,-y,-x
23 -z,y,-x
24 -z,-y,x
25 x,y+1/2,z+1/2
26 -x,-y+1/2,z+1/2
27 -x,y+1/2,-z+1/2
28 x,-y+1/2,-z+1/2
29 z,x+1/2,y+1/2
30 z,-x+1/2,-y+1/2
31 -z,-x+1/2,y+1/2
32 -z,x+1/2,-y+1/2
33 y,z+1/2,x+1/2
34 -y,z+1/2,-x+1/2
35 y,-z+1/2,-x+1/2
36 -y,-z+1/2,x+1/2
37 y,x+1/2,z+1/2
38 -y,-x+1/2,z+1/2
39 y,-x+1/2,-z+1/2
40 -y,x+1/2,-z+1/2
41 x,z+1/2,y+1/2
42 -x,z+1/2,-y+1/2
43 -x,-z+1/2,y+1/2
44 x,-z+1/2,-y+1/2
45 z,y+1/2,x+1/2
46 z,-y+1/2,-x+1/2
47 -z,y+1/2,-x+1/2
48 -z,-y+1/2,x+1/2
49 x+1/2,y,z+1/2
50 -x+1/2,-y,z+1/2
51 -x+1/2,y,-z+1/2
52 x+1/2,-y,-z+1/2
53 z+1/2,x,y+1/2
54 z+1/2,-x,-y+1/2
55 -z+1/2,-x,y+1/2
56 -z+1/2,x,-y+1/2
57 y+1/2,z,x+1/2
58 -y+1/2,z,-x+1/2
59 y+1/2,-z,-x+1/2
60 -y+1/2,-z,x+1/2
61 y+1/2,x,z+1/2
62 -y+1/2,-x,z+1/2
63 y+1/2,-x,-z+1/2
64 -y+1/2,x,-z+1/2
65 x+1/2,z,y+1/2
66 -x+1/2,z,-y+1/2
67 -x+1/2,-z,y+1/2
68 x+1/2,-z,-y+1/2
69 z+1/2,y,x+1/2
70 z+1/2,-y,-x+1/2
71 -z+1/2,y,-x+1/2
72 -z+1/2,-y,x+1/2
73 x+1/2,y+1/2,z
74 -x+1/2,-y+1/2,z
75 -x+1/2,y+1/2,-z
76 x+1/2,-y+1/2,-z
77 z+1/2,x+1/2,y
78 z+1/2,-x+1/2,-y
79 -z+1/2,-x+1/2,y
80 -z+1/2,x+1/2,-y
81 y+1/2,z+1/2,x
82 -y+1/2,z+1/2,-x
83 y+1/2,-z+1/2,-x
84 -y+1/2,-z+1/2,x
85 y+1/2,x+1/2,z
86 -y+1/2,-x+1/2,z
87 y+1/2,-x+1/2,-z
88 -y+1/2,x+1/2,-z
89 x+1/2,z+1/2,y
90 -x+1/2,z+1/2,-y
91 -x+1/2,-z+1/2,y
92 x+1/2,-z+1/2,-y
93 z+1/2,y+1/2,x
94 z+1/2,-y+1/2,-x
95 -z+1/2,y+1/2,-x
96 -z+1/2,-y+1/2,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.60083(8) 0.60083(8) 0.60083(8) Uani 0.0025(2) 16 1 d . . .
Se1 Se 0.36393(11) 0.36393(11) 0.36393(11) Uani 0.0039(3) 16 1 d . . .
Se2 Se 0.86354(11) 0.86354(11) 0.86354(11) Uani 0.0031(3) 16 1 d . . .
Ga1 Ga 0 0 0 Uiso 0.0036(9) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 Mo 0.0025(4) 0.0025(4) 0.0025(4) 0.0002(3) 0.0002(3) 0.0002(3)
Se1 Se 0.0039(6) 0.0039(6) 0.0039(6) -0.0010(4) -0.0010(4) -0.0010(4)
Se2 Se 0.0031(6) 0.0031(6) 0.0031(6) -0.0005(4) -0.0005(4) -0.0005(4)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga 0.2307 1.6083 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo1 Mo1 Mo1 2_665 . 3_656 60.00(3) ?
Mo1 Mo1 Mo1 2_665 . 4_566 60.00(3) ?
Mo1 Mo1 Se1 2_665 . 2_665 101.88(4) ?
Mo1 Mo1 Se1 2_665 . 3_656 53.91(3) ?
Mo1 Mo1 Se1 2_665 . 4_566 53.91(3) ?
Mo1 Mo1 Se2 2_665 . 74_665 100.86(4) ?
Mo1 Mo1 Se2 2_665 . 51_656 142.06(4) ?
Mo1 Mo1 Se2 2_665 . 28_566 142.06(4) ?
Mo1 Mo1 Mo1 3_656 . 4_566 60.00(3) ?
Mo1 Mo1 Se1 3_656 . 2_665 53.91(3) ?
Mo1 Mo1 Se1 3_656 . 3_656 101.88(4) ?
Mo1 Mo1 Se1 3_656 . 4_566 53.91(3) ?
Mo1 Mo1 Se2 3_656 . 74_665 142.06(4) ?
Mo1 Mo1 Se2 3_656 . 51_656 100.86(4) ?
Mo1 Mo1 Se2 3_656 . 28_566 142.06(4) ?
Mo1 Mo1 Se1 4_566 . 2_665 53.91(3) ?
Mo1 Mo1 Se1 4_566 . 3_656 53.91(3) ?
Mo1 Mo1 Se1 4_566 . 4_566 101.88(4) ?
Mo1 Mo1 Se2 4_566 . 74_665 142.06(4) ?
Mo1 Mo1 Se2 4_566 . 51_656 142.06(4) ?
Mo1 Mo1 Se2 4_566 . 28_566 100.86(4) ?
Se1 Mo1 Se1 2_665 . 3_656 105.29(5) ?
Se1 Mo1 Se1 2_665 . 4_566 105.29(5) ?
Se1 Mo1 Se2 2_665 . 74_665 157.26(5) ?
Se1 Mo1 Se2 2_665 . 51_656 88.16(4) ?
Se1 Mo1 Se2 2_665 . 28_566 88.16(4) ?
Se1 Mo1 Se1 3_656 . 4_566 105.29(5) ?
Se1 Mo1 Se2 3_656 . 74_665 88.16(4) ?
Se1 Mo1 Se2 3_656 . 51_656 157.26(5) ?
Se1 Mo1 Se2 3_656 . 28_566 88.16(4) ?
Se1 Mo1 Se2 4_566 . 74_665 88.16(4) ?
Se1 Mo1 Se2 4_566 . 51_656 88.16(4) ?
Se1 Mo1 Se2 4_566 . 28_566 157.26(5) ?
Se2 Mo1 Se2 74_665 . 51_656 73.78(4) ?
Se2 Mo1 Se2 74_665 . 28_566 73.78(4) ?
Se2 Mo1 Se2 51_656 . 28_566 73.78(4) ?
Mo1 Se1 Mo1 2_665 . 3_656 72.17(4) ?
Mo1 Se1 Mo1 2_665 . 4_566 72.17(4) ?
Mo1 Se1 Mo1 3_656 . 4_566 72.17(4) ?
Mo1 Se2 Mo1 74_665 . 51_656 104.12(5) ?
Mo1 Se2 Mo1 74_665 . 28_566 104.12(5) ?
Mo1 Se2 Ga1 74_665 . 1_666 114.41(5) ?
Mo1 Se2 Mo1 51_656 . 28_566 104.12(5) ?
Mo1 Se2 Ga1 51_656 . 1_666 114.41(5) ?
Mo1 Se2 Ga1 28_566 . 1_666 114.41(5) ?
Se2 Ga1 Se2 1_444 . 2_664 109.47(4) ?
Se2 Ga1 Se2 1_444 . 3_646 109.47(4) ?
Se2 Ga1 Se2 1_444 . 4_466 109.47(4) ?
Se2 Ga1 Se2 2_664 . 3_646 109.47(4) ?
Se2 Ga1 Se2 2_664 . 4_466 109.47(4) ?
Se2 Ga1 Se2 3_646 . 4_466 109.47(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo1 . 2_665 2.9094(12) ?
Mo1 Mo1 . 3_656 2.9094(12) ?
Mo1 Mo1 . 4_566 2.9094(12) ?
Mo1 Se1 . 2_665 2.4698(14) ?
Mo1 Se1 . 3_656 2.4698(14) ?
Mo1 Se1 . 4_566 2.4698(14) ?
Mo1 Se2 . 74_665 2.7292(14) ?
Mo1 Se2 . 51_656 2.7292(14) ?
Mo1 Se2 . 28_566 2.7292(14) ?
Se2 Ga1 . 1_666 2.4113(12) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 1 1 56656. 59779. 1750. o
-1 1 1 54958. 56318. 1156. o
0 0 2 22846. 21778. 492. o
0 2 2 31337. 31356. 479. o
2 2 2 179685. 179983. 3582. o
-2 2 2 190456. 199704. 5622. o
1 1 3 79613. 78994. 1044. o
-1 1 3 77087. 74288. 1117. o
1 3 3 71632. 70656. 1004. o
-1 3 3 67601. 66198. 882. o
3 3 3 160154. 155441. 3198. o
-3 3 3 155548. 151238. 4490. o
0 0 4 1293980. 1235760. 19218. o
0 2 4 8296. 8481. 216. o
2 2 4 213575. 207866. 2208. o
-2 2 4 215912. 211487. 3012. o
0 4 4 1159360. 1141100. 15596. o
2 4 4 11622. 11472. 403. o
-2 4 4 11955. 10931. 478. o
4 4 4 562707. 540317. 14764. o
-4 4 4 556821. 573615. 16003. o
1 1 5 150763. 153144. 2208. o
-1 1 5 150624. 148845. 1959. o
1 3 5 722. 604. 230. <
-1 3 5 831. 638. 270. <
3 3 5 15916. 15543. 404. o
-3 3 5 16101. 15253. 556. o
1 5 5 54903. 55445. 1138. o
-1 5 5 54489. 54780. 1162. o
3 5 5 37959. 37842. 782. o
-3 5 5 37978. 36212. 1038. o
5 5 5 168455. 175680. 3868. o
0 0 6 3354. 3521. 439. o
0 2 6 2899. 3189. 265. o
2 2 6 165527. 168526. 2029. o
-2 2 6 162821. 162368. 2218. o
0 4 6 3885. 4207. 375. o
2 4 6 118058. 121891. 1196. o
-2 4 6 119421. 119051. 1272. o
4 4 6 17698. 17595. 553. o
-4 4 6 13159. 12809. 812. o
0 6 6 147450. 152432. 2547. o
2 6 6 142308. 146539. 2217. o
-2 6 6 155576. 154009. 2329. o
4 6 6 74984. 66220. 1221. o
-4 6 6 80848. 77703. 1850. o
6 6 6 98576. 99478. 2826. o
-6 6 6 115771. 110468. 4299. o
1 1 7 36817. 38742. 791. o
-1 1 7 39119. 40465. 759. o
1 3 7 39426. 41028. 689. o
-1 3 7 42585. 43168. 657. o
3 3 7 97790. 100522. 1348. o
-3 3 7 102961. 103417. 1649. o
1 5 7 89. 253. 506. <
-1 5 7 52. 414. 540. <
3 5 7 8718. 7921. 492. o
-3 5 7 8550. 9161. 724. o
5 5 7 20826. 10988. 976. o
-5 5 7 20964. 19746. 1192. o
1 7 7 32612. 33675. 1436. o
-1 7 7 29459. 32042. 1834. o
3 7 7 75913. 79889. 1723. o
-3 7 7 72291. 71809. 1843. o
5 7 7 5937. 5115. 1103. o
-5 7 7 6075. 6038. 1356. o
7 7 7 59399. 61820. 3676. o
-7 7 7 64149. 60287. 3923. o
0 0 8 532540. 559197. 11043. o
0 2 8 1011. 1237. 489. <
2 2 8 388199. 404530. 4616. o
-2 2 8 386452. 391125. 5144. o
0 4 8 254454. 258842. 2789. o
2 4 8 21946. 22685. 641. o
-2 4 8 15123. 15517. 650. o
4 4 8 332785. 347277. 5196. o
-4 4 8 321179. 314724. 3620. o
0 6 8 27638. 27253. 958. o
2 6 8 180909. 185862. 1980. o
-2 6 8 182701. 182957. 2682. o
4 6 8 5086. 4657. 650. o
-4 6 8 2025. 1736. 1004. <
6 6 8 125855. 132808. 3257. o
-6 6 8 127751. 118844. 2885. o
0 8 8 184223. 180835. 4289. o
2 8 8 11575. 11070. 1571. o
-2 8 8 11851. 11520. 1814. o
4 8 8 117539. 122119. 2237. o
-4 8 8 102638. 96285. 3257. o
1 1 9 16864. 16790. 747. o
-1 1 9 17727. 17793. 1026. o
1 3 9 27144. 27824. 736. o
-1 3 9 28976. 29372. 835. o
3 3 9 23321. 24350. 1197. o
-3 3 9 25708. 26685. 1282. o
1 5 9 68984. 68137. 1131. o
-1 5 9 68546. 69489. 1186. o
3 5 9 679. 1000. 701. <
-3 5 9 668. 920. 949. <
5 5 9 33808. 32702. 2254. o
-5 5 9 33149. 30015. 1748. o
1 7 9 18805. 19705. 1048. o
-1 7 9 17452. 16822. 1340. o
3 7 9 21736. 22139. 961. o
-3 7 9 19081. 17789. 1424. o
5 7 9 128. 230. 1207. <
-5 7 9 234. 443. 1333. <
0 0 10 1216. 1058. 1271. <
0 2 10 38580. 40937. 971. o
2 2 10 142527. 150695. 2311. o
-2 2 10 148241. 150795. 2544. o
0 4 10 17741. 18492. 1031. o
2 4 10 15454. 16162. 804. o
-2 4 10 18100. 18151. 1308. o
4 4 10 2139. 1845. 1533. <
-4 4 10 4297. 4156. 1733. <
0 6 10 82807. 80813. 1653. o
2 6 10 89080. 91820. 1641. o
-2 6 10 95772. 92147. 1763. o
4 6 10 113517. 118479. 2444. o
-4 6 10 120001. 111080. 2354. o
1 1 11 12688. 13670. 1426. o
-1 1 11 11834. 13133. 1531. o
1 3 11 22895. 23961. 1114. o
-1 3 11 20988. 21064. 1268. o
3 3 11 25716. 26125. 1887. o
-3 3 11 23386. 22004. 1831. o
1 5 11 46520. 46526. 1513. o
-1 5 11 46973. 44372. 1797. o
3 5 11 344. -167. 1391. <
-3 5 11 370. -241. 1575. <
0 0 12 33669. 32103. 2288. o
0 2 12 12745. 12284. 1339. o
2 2 12 314107. 338284. 6526. o
-2 2 12 314663. 294744. 5232. o
0 4 12 70063. 63002. 2423. o
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 1.06(6) 1 0 0 0 1 0 0 0 1
2 -0.06(6) -1 0 0 0 -1 0 0 0 -1
loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{d0a9e69d-4f5a-40cd-affe-cd3f8f416983} ? ? ?
{99feef2a-ef36-4605-8182-2b3aa0ed59fc} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{d0a9e69d-4f5a-40cd-affe-cd3f8f416983} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
?
