# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
#TrackingRef '- NEWNEWpublication_JBS61_H2O-NH3.cif'

_audit_creation_date             12-07-18
_audit_creation_method           CRYSTALS_ver_14.21

_oxford_structure_analysis_title 'jbs61b in P n m a'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E.
;
_publ_contact_author_name        'Jean-Bernard Tomasino'
_publ_contact_author_address     
;

;

_publ_contact_author_email       jbtomasi@univ-lyon1.fr
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD

_publ_section_title              
# Title of paper - generally just the systematic or trivial name
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
# Author 1
# Author 2
'Jean-Bernard Tomasino'
;
? # Address for author 1
;
;
? # Footnote for author 1
;
'Guillaume Chastanet'
;
? # Address 2
;
;
? # Footnote 2
;
'Boris Le Guennic' '' ''
'Vincent Robert' '' ''
G.Pilet '' ''

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints
(Cooper et al, 2010).

Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst.
43, 1100-1107.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

data_1
_database_code_depnum_ccdc_archive 'CCDC 862144'
#TrackingRef '- NEWNEWpublication_JBS61_H2O-NH3.cif'

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   6.3808(3)
_cell_length_b                   7.4452(3)
_cell_length_c                   12.7044(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     603.53(6)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a '
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C4 H10 Cu1 N2 O2 S1
# Dc = 2.35 Fooo = 222.00 Mu = 38.89 M = 106.87
# Found Formula = H4.80 Cu0.50 N3.80 O1.20
# Dc = 2.01 FOOO = 222.00 Mu = 35.49 M = 91.41

_chemical_formula_sum            'Cu1 H4.8 N6.8 O1.2'
_chemical_formula_moiety         'Cu1 H4.8 N6.8 O1.2'
_chemical_compound_source        ?
_chemical_formula_weight         182.83

_cell_measurement_reflns_used    2853
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.085
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             222.000
_exptl_absorpt_coefficient_mu    3.549

# Sheldrick geometric approximatio 0.73 0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            4545
_reflns_number_total             810
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 810
# Number of reflections with Friedels Law is 0
# Theoretical number of reflections is about 810

_diffrn_reflns_theta_min         3.171
_diffrn_reflns_theta_max         29.232
_diffrn_measured_fraction_theta_max 0.917

_diffrn_reflns_theta_full        25.140
_diffrn_measured_fraction_theta_full 0.992

_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.15

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         659
_refine_ls_number_restraints     6
_refine_ls_number_parameters     56
_oxford_refine_ls_R_factor_ref   0.0222
_refine_ls_wR_factor_ref         0.0256
_refine_ls_goodness_of_fit_ref   1.1142
_refine_ls_shift/su_max          0.0003963
_refine_ls_shift/su_mean         0.0000196

# The values computed from all data
_oxford_reflns_number_all        809
_refine_ls_R_factor_all          0.0290
_refine_ls_wR_factor_all         0.0298

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                700
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_gt          0.0270

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
3.46 -0.289 2.56
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Oxford Diffraction, (2010). CrysAlisPro.

Oxford Diffraction, (2002). Xcalibur User Manual.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.72579(5) 0.7500 0.64036(2) 0.0208 1.0000 Uani S T . . . .
N1 N 0.8542(3) 0.7500 0.78932(17) 0.0260 1.0000 Uani S T . . . .
N2 N 0.7321(3) 0.7500 0.86019(16) 0.0249 1.0000 Uani S T . . . .
N3 N 0.6158(4) 0.7500 0.9299(2) 0.0461 1.0000 Uani S T . . . .
N11 N 0.6194(4) 0.7500 0.48846(18) 0.0318 1.0000 Uani S T . . . .
N12 N 0.7359(3) 0.7500 0.41621(18) 0.0261 1.0000 Uani S T . . . .
N13 N 0.8458(5) 0.7500 0.3434(2) 0.0438 1.0000 Uani S T . . . .
O21 O 0.73069(10) 0.48450(10) 0.63787(10) 0.0510 0.6000 Uani . U . . . .
N21 N 0.73069(10) 0.48450(10) 0.63787(10) 0.0151 0.4000 Uani . U . . . .
H213 H 0.6982 0.4379 0.6989 0.0590 0.8000 Uiso . . . . . .
H215 H 0.8556 0.4568 0.6175 0.0589 0.8000 Uiso . . . . . .
H214 H 0.6506 0.4510 0.5861 0.0596 0.8000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02421(18) 0.02075(18) 0.01738(17) 0.0000 -0.00290(11) 0.0000
N1 0.0215(10) 0.0389(12) 0.0177(9) 0.0000 -0.0006(8) 0.0000
N2 0.0207(10) 0.0321(13) 0.0220(11) 0.0000 -0.0062(8) 0.0000
N3 0.0267(12) 0.086(2) 0.0255(11) 0.0000 0.0021(10) 0.0000
N11 0.0275(11) 0.0471(14) 0.0209(11) 0.0000 -0.0027(9) 0.0000
N12 0.0298(11) 0.0271(11) 0.0214(10) 0.0000 -0.0075(8) 0.0000
N13 0.0429(16) 0.0608(18) 0.0278(13) 0.0000 0.0030(11) 0.0000
O21 0.053(4) 0.047(4) 0.053(4) -0.002(3) -0.004(3) 0.002(3)
N21 0.020(3) 0.010(3) 0.016(3) -0.003(3) -0.001(3) -0.002(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.810(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 4_466 2.534(2) yes
Cu1 . O21 5_565 1.9772(7) yes
Cu1 . N21 5_565 1.9772(7) yes
Cu1 . N1 . 2.062(2) yes
Cu1 . N11 . 2.046(2) yes
Cu1 . O21 . 1.9772(7) yes
Cu1 . N21 . 1.9772(7) yes
N1 . N2 . 1.191(3) yes
N2 . N3 . 1.155(3) yes
N11 . N12 . 1.181(3) yes
N12 . N13 . 1.160(4) yes
O21 . H213 . 0.874 no
O21 . H215 . 0.863 no
O21 . H214 . 0.869 no
N21 . H213 . 0.874 no
N21 . H215 . 0.863 no
N21 . H214 . 0.869 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 4_466 Cu1 . O21 5_565 91.171(10) yes
N1 4_466 Cu1 . N21 5_565 91.171(10) yes
N1 4_466 Cu1 . N1 . 92.76(4) yes
O21 5_565 Cu1 . N1 . 90.48(4) yes
N21 5_565 Cu1 . N1 . 90.48(4) yes
N1 4_466 Cu1 . N11 . 91.27(8) yes
O21 5_565 Cu1 . N11 . 89.44(4) yes
N21 5_565 Cu1 . N11 . 89.44(4) yes
N1 . Cu1 . N11 . 175.97(9) yes
N1 4_466 Cu1 . O21 . 91.171(10) yes
O21 5_565 Cu1 . O21 . 177.42(3) yes
N21 5_565 Cu1 . O21 . 177.42(3) yes
N1 . Cu1 . O21 . 90.48(4) yes
N11 . Cu1 . O21 . 89.44(4) yes
N1 4_466 Cu1 . N21 . 91.171(10) yes
O21 5_565 Cu1 . N21 . 177.42(3) yes
N21 5_565 Cu1 . N21 . 177.42(3) yes
N1 . Cu1 . N21 . 90.48(4) yes
N11 . Cu1 . N21 . 89.44(4) yes
Cu1 4_566 N1 . Cu1 . 134.05(10) yes
Cu1 4_566 N1 . N2 . 110.23(16) yes
Cu1 . N1 . N2 . 115.72(17) yes
N1 . N2 . N3 . 179.1(2) yes
Cu1 . N11 . N12 . 121.61(19) yes
N11 . N12 . N13 . 178.2(3) yes
Cu1 . O21 . H213 . 112.2 no
Cu1 . O21 . H215 . 105.0 no
H213 . O21 . H215 . 113.0 no
Cu1 . O21 . H214 . 106.8 no
H213 . O21 . H214 . 114.7 no
H215 . O21 . H214 . 104.3 no
Cu1 . N21 . H213 . 112.2 no
Cu1 . N21 . H215 . 105.0 no
H213 . N21 . H215 . 113.0 no
Cu1 . N21 . H214 . 106.8 no
H213 . N21 . H214 . 114.7 no
H215 . N21 . H214 . 104.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O21 . H213 . N13 3_645 165.31(7) 0.874 2.325 3.179 yes
N21 . H213 . N13 3_645 165.31(7) 0.874 2.325 3.179 yes
O21 . H215 . N13 2_766 142.35(6) 0.863 2.499 3.226 yes
N21 . H215 . N13 2_766 142.35(6) 0.863 2.499 3.226 yes
O21 . H214 . N11 2_666 150.89(4) 0.869 2.471 3.258 yes
N21 . H214 . N11 2_666 150.89(4) 0.869 2.471 3.258 yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 18/07/12 at 12:28:54
#
#LIST 12
BLOCK SCALE X'S, U'S
EQUIV O(21,X'S) UNTIL N(21)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 18/07/12 at 12:28:54
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = O(21) TO N(21)
END
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 2 0 x .