#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:08:23 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250334.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_7250334
loop_
_publ_author_name
'Mohan, Sharath'
'Valkonen, Arto'
'Rissanen, Kari'
'Ward, Jas S.'
_publ_section_title
;
 Hierarchical iodine(i) complexes of nicotinamide
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3295
_journal_page_last               3301
_journal_paper_doi               10.1039/D5CE00339C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H12 I N4 O2, F6 P, 0.65(C H4 O)'
_chemical_formula_sum            'C12.65 H14.6 F6 I N4 O2.65 P'
_chemical_formula_weight         536.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.982(4)
_cell_angle_beta                 103.673(5)
_cell_angle_gamma                90.888(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1197(4)
_cell_length_b                   10.6071(5)
_cell_length_c                   14.9177(8)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      74.9700
_cell_measurement_theta_min      3.1240
_cell_volume                     1068.33(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 109.00   0.50    6.00    --   52.75-140.00 170.00  132
  2  ω     37.00 101.00   0.50    6.00    --   52.75-129.00 -16.00  128
  3  ω     85.00 167.00   0.50   24.00    --  101.90 140.00-129.00  164
  4  ω     37.00 114.00   0.50   24.00    --  101.90-129.00 -16.00  154
  5  ω     43.00 123.00   0.50   24.00    --  101.90-140.00 170.00  160
  6  ω     93.00 167.00   0.50   24.00    --  101.90 129.00  56.00  148
  7  ω     -6.00  43.00   0.50    6.00    --   18.00  89.00  42.94   98
  8  ω      7.00  34.00   0.50    6.00    --   34.00  93.00 -19.44   54
  9  ω     49.00 124.00   0.50    6.00    --   52.75  37.00  90.00  150
 10  ω     -8.00  70.00   0.50    6.00    --   52.75 -77.00-150.00  156
 11  ω     42.00 119.00   0.50    6.00    --   54.00  68.00-165.30  154
 12  ω     50.00 126.00   0.50    6.00    --   62.00  70.00 131.10  152
 13  ω     69.00 145.00   0.50    6.00    --   74.00  42.00 -83.34  152
 14  ω     64.00 142.00   0.50    6.00    --   74.00  57.00  -2.53  156
 15  ω     95.00 166.00   0.50   24.00    --  101.90 125.00   0.00  142
 16  ω     41.00 119.00   0.50   24.00    --  101.90 -77.00-180.00  156
 17  ω     41.00 162.00   0.50   24.00    --  101.90   0.00 -90.00  242
 18  ω     95.00 166.00   0.50   24.00    --  101.90 125.00-150.00  142
 19  ω     32.00 120.00   0.50   24.00    --  101.90 -19.00  90.00  176
 20  ω     43.00 106.00   0.50   24.00    --  101.90 -99.00  60.00  126
 21  ω     43.00 106.00   0.50   24.00    --  101.90 -99.00  30.00  126
 22  ω     34.00 112.00   0.50   24.00    --  101.90 -57.00-180.00  156
 23  ω     38.00 111.00   0.50   24.00    --  101.90-125.00-180.00  146
 24  ω     95.00 166.00   0.50   24.00    --  101.90 125.00  90.00  142
 25  ω    106.00 132.00   0.50   24.00    --  101.90  37.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641694000
_diffrn_orient_matrix_UB_12      0.0201819000
_diffrn_orient_matrix_UB_13      -0.1018581000
_diffrn_orient_matrix_UB_21      -0.0093174000
_diffrn_orient_matrix_UB_22      -0.1470881000
_diffrn_orient_matrix_UB_23      -0.0382374000
_diffrn_orient_matrix_UB_31      -0.2135827000
_diffrn_orient_matrix_UB_32      -0.0102125000
_diffrn_orient_matrix_UB_33      0.0043934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14346
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.124
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.144
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             523
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/diethylether'
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.013
_refine_diff_density_max         2.725
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0645
_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/[σ²(Fo²)+(0.1109P)²+2.1692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3728
_reflns_number_total             4242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00339c2.cif
_cod_data_source_block           3_MeOH
_cod_depositor_comments
'Adding full bibliography for 7250325--7250334.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12.65 H14.60 F6 I N4 O2.65 P'
_cod_database_code               7250334
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.401
_diffrn_oxdiff_digest_frames
;
01c9e7e70a27fae7bbba65f85033cc043a04384bfe1
;
_diffrn_oxdiff_digest_hkl
;
01052452e8e9352b9011c4d367e9d5c4cb936d
;
_reflns_odcompleteness_completeness 97.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H19B-H201
 -2.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C202) = Uanis(O201)
4. Others
 Fixed Sof: O201(0.65) H201(0.65) C202(0.65) H20A(0.65) H20B(0.65) H20C(0.65)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15), C16(H16)
5.b X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N19(H19A,H19B)
5.c Idealised Me refined as rotating group:
 C202(H20A,H20B,H20C)
5.d Idealised tetrahedral OH refined as rotating group:
 O201(H201)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.899
_oxdiff_exptl_absorpt_empirical_full_min 0.422
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.67313(6) 0.49958(4) 0.39968(3) 0.03389(18) Uani 1 1 d . . . . .
O8 O 1.0296(9) 0.3635(5) 0.8261(4) 0.0500(14) Uani 1 1 d . . . . .
O18 O 0.2421(10) 0.6567(6) -0.0144(5) 0.0612(18) Uani 1 1 d . . . . .
N1 N 0.7439(8) 0.3789(6) 0.5083(4) 0.0333(12) Uani 1 1 d . . . . .
N9 N 0.9975(11) 0.5606(6) 0.7942(5) 0.0474(17) Uani 1 1 d . . . . .
H9A H 1.0569 0.5991 0.8524 0.057 Uiso 1 1 calc R . . . .
H9B H 0.9546 0.6069 0.7519 0.057 Uiso 1 1 calc R . . . .
N11 N 0.5964(9) 0.6238(6) 0.2903(5) 0.0385(14) Uani 1 1 d . . . . .
N19 N 0.2583(10) 0.4572(7) 0.0158(5) 0.0479(16) Uani 1 1 d . . . . .
H19A H 0.1844 0.4209 -0.0401 0.057 Uiso 1 1 calc R . . . .
H19B H 0.3042 0.4095 0.0567 0.057 Uiso 1 1 calc DR . . . .
C2 C 0.8265(9) 0.4385(7) 0.5986(5) 0.0336(15) Uani 1 1 d . . . . .
H2 H 0.8536 0.5295 0.6137 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8728(10) 0.3708(7) 0.6698(5) 0.0323(14) Uani 1 1 d . . . . .
C4 C 0.8313(11) 0.2381(7) 0.6464(6) 0.0396(17) Uani 1 1 d . . . . .
H4 H 0.8611 0.1890 0.6939 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7468(12) 0.1779(7) 0.5542(7) 0.0459(19) Uani 1 1 d . . . . .
H5 H 0.7174 0.0871 0.5376 0.055 Uiso 1 1 calc R . . . .
C6 C 0.7047(11) 0.2507(7) 0.4854(6) 0.0388(16) Uani 1 1 d . . . . .
H6 H 0.6475 0.2093 0.4216 0.047 Uiso 1 1 calc R . . . .
C7 C 0.9727(10) 0.4326(7) 0.7701(5) 0.0346(15) Uani 1 1 d . . . . .
C12 C 0.4889(11) 0.5704(8) 0.2029(6) 0.0392(16) Uani 1 1 d . . . . .
H12 H 0.4563 0.4799 0.1867 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4254(11) 0.6419(8) 0.1370(6) 0.0416(17) Uani 1 1 d . . . . .
C14 C 0.4782(13) 0.7729(9) 0.1604(7) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.4374 0.8243 0.1152 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5917(14) 0.8299(8) 0.2508(7) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.6280 0.9198 0.2679 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6492(12) 0.7511(8) 0.3144(6) 0.0435(17) Uani 1 1 d . . . . .
H16 H 0.7270 0.7874 0.3759 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3002(12) 0.5835(8) 0.0384(6) 0.0435(18) Uani 1 1 d . . . . .
P101 P 0.1330(3) 0.14887(18) 0.34504(18) 0.0454(5) Uani 1 1 d . . . . .
F102 F 0.2279(12) 0.1480(7) 0.4506(5) 0.090(2) Uani 1 1 d . . . . .
F103 F -0.0235(8) 0.0399(5) 0.3408(6) 0.084(2) Uani 1 1 d . . . . .
F104 F 0.0480(14) 0.1536(8) 0.2367(6) 0.110(3) Uani 1 1 d . . . . .
F105 F 0.2906(8) 0.2613(5) 0.3492(5) 0.0700(17) Uani 1 1 d . . . . .
F106 F 0.2761(10) 0.0431(5) 0.3150(6) 0.082(2) Uani 1 1 d . . . . .
F107 F -0.0040(9) 0.2584(5) 0.3748(7) 0.095(3) Uani 1 1 d . . . . .
O201 O 0.3672(17) 0.2596(10) 0.1286(10) 0.076(3) Uani 0.65 1 d . . P A 1
H201 H 0.2880 0.2171 0.0803 0.114 Uiso 0.65 1 calc DGR . P A 1
C202 C 0.529(3) 0.1880(15) 0.1517(15) 0.076(3) Uani 0.65 1 d . . P A 1
H20A H 0.5163 0.1081 0.1034 0.114 Uiso 0.65 1 calc GR . P A 1
H20B H 0.5362 0.1669 0.2133 0.114 Uiso 0.65 1 calc GR . P A 1
H20C H 0.6467 0.2391 0.1545 0.114 Uiso 0.65 1 calc GR . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -1 0.0066
0 7 1 0.0066
0 -2 9 0.0124
-4 0 0 0.0378
5 1 -4 0.0427
1 2 -10 0.0262
-1 2 -9 0.0217
-4 -1 7 0.0396
-5 -1 3 0.0385
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
_geom_angle_publ_flag
N1 I1 N11 178.9(2) . . ?
C2 N1 I1 118.4(4) . . ?
C6 N1 I1 121.5(5) . . ?
C6 N1 C2 120.1(6) . . ?
H9A N9 H9B 120.0 . . ?
C7 N9 H9A 120.0 . . ?
C7 N9 H9B 120.0 . . ?
C12 N11 I1 119.5(5) . . ?
C16 N11 I1 120.2(5) . . ?
C16 N11 C12 120.3(7) . . ?
H19A N19 H19B 120.0 . . ?
C17 N19 H19A 120.0 . . ?
C17 N19 H19B 120.0 . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C3 121.7(6) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 C7 123.3(6) . . ?
C4 C3 C7 118.3(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(7) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 120.6(7) . . ?
N1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O8 C7 N9 122.7(7) . . ?
O8 C7 C3 119.1(6) . . ?
N9 C7 C3 118.3(6) . . ?
N11 C12 H12 119.0 . . ?
N11 C12 C13 122.1(7) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 118.5(8) . . ?
C12 C13 C17 122.8(7) . . ?
C14 C13 C17 118.7(7) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(8) . . ?
C16 C15 H15 121.0 . . ?
N11 C16 C15 120.9(8) . . ?
N11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O18 C17 N19 124.0(8) . . ?
O18 C17 C13 118.0(7) . . ?
N19 C17 C13 117.9(7) . . ?
F102 P101 F103 90.6(4) . . ?
F102 P101 F104 176.6(5) . . ?
F102 P101 F105 89.7(4) . . ?
F102 P101 F106 88.6(4) . . ?
F102 P101 F107 91.6(5) . . ?
F103 P101 F104 92.6(4) . . ?
F103 P101 F105 179.3(3) . . ?
F103 P101 F106 90.9(3) . . ?
F103 P101 F107 91.3(3) . . ?
F104 P101 F105 87.1(4) . . ?
F106 P101 F104 90.1(5) . . ?
F106 P101 F105 89.8(3) . . ?
F107 P101 F104 89.6(5) . . ?
F107 P101 F105 88.0(3) . . ?
F107 P101 F106 177.8(3) . . ?
C202 O201 H201 109.5 . . ?
O201 C202 H20A 109.5 . . ?
O201 C202 H20B 109.5 . . ?
O201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.239(6) . ?
I1 N11 2.278(6) . ?
O8 C7 1.226(9) . ?
O18 C17 1.227(10) . ?
N1 C2 1.350(9) . ?
N1 C6 1.339(9) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C7 1.328(9) . ?
N11 C12 1.348(10) . ?
N11 C16 1.345(10) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N19 C17 1.323(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(10) . ?
C3 C4 1.387(10) . ?
C3 C7 1.500(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(11) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.363(11) . ?
C13 C14 1.383(11) . ?
C13 C17 1.525(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(12) . ?
C16 H16 0.9500 . ?
P101 F102 1.562(7) . ?
P101 F103 1.574(5) . ?
P101 F104 1.598(8) . ?
P101 F105 1.606(5) . ?
P101 F106 1.594(6) . ?
P101 F107 1.589(6) . ?
O201 H201 0.8400 . ?
O201 C202 1.40(2) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3424 -6.6031 -0.7538 -0.0784 0.9969 -0.0090
-0.3424 6.6031 0.7538 0.0784 -0.9969 0.0090
0.3215 -1.8817 9.2116 -0.9969 -0.0784 -0.0090
-4.4494 0.1835 -0.3006 0.3198 0.0260 0.9471
4.5138 0.7137 -4.1206 0.1445 0.0105 -0.9895
1.1498 1.9312 -9.6543 0.9486 0.0744 -0.3077
-0.8466 1.8163 -8.8190 0.9893 0.0779 0.1235
-3.6818 -1.4129 7.4475 -0.5508 -0.0426 0.8335
-4.5176 -1.3473 2.6771 -0.0100 0.1379 0.9904
