#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/68/1556810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556810
loop_
_publ_author_name
'Sanjuan-Szklarz, W Fabiola'
'Hoser, Anna A.'
'Gutmann, Matthias'
'Madsen, Anders Østergaard'
'Woźniak, Krzysztof'
_publ_section_title
;
 Yes, one can obtain better quality structures from routine X-ray data
 collection.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              61
_journal_page_last               70
_journal_paper_doi               10.1107/S2052252515020941
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C6 H7 Cl N'
_chemical_formula_weight         128.58
_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'
_audit_creation_date             2008-07-30T15:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-07-30T15:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                85.260(11)
_cell_angle_beta                 76.735(11)
_cell_angle_gamma                73.823(11)
_cell_formula_units_Z            4
_cell_length_a                   6.5742(10)
_cell_length_b                   7.6702(12)
_cell_length_c                   12.6360(19)
_cell_volume                     595.50(16)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-07-30T15:42|BENZ100D_phase1|Matthias||
_pd_phase_name                   'Benzidine 100 K 2xtals 3D profile'
_refine_ls_goodness_of_fit_all   2.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            fc5011.cif
_cod_data_source_block           BENZ100D_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (48 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1556810
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl Cl1 0.04010(11) 0.17604(10) 0.08085(6) 1.0 Uani 0.00829 2
Cl Cl2 0.46053(12) 0.32479(10) 0.91129(6) 1.0 Uani 0.00909 2
N N1 1.10311(12) 0.56618(11) 0.11560(6) 1.0 Uani 0.00863 2
N N2 0.41191(12) 0.92370(11) 0.88632(6) 1.0 Uani 0.00885 2
C C1 0.99395(16) 0.61901(14) 0.22696(8) 1.0 Uani 0.00679 2
C C2 0.93444(17) 0.49031(14) 0.30263(8) 1.0 Uani 0.00807 2
C C3 0.83674(17) 0.54252(14) 0.40961(8) 1.0 Uani 0.00813 2
C C4 0.79440(15) 0.72264(13) 0.44164(7) 1.0 Uani 0.00657 2
C C5 0.85536(17) 0.84926(14) 0.36246(8) 1.0 Uani 0.00835 2
C C6 0.95732(17) 0.79810(14) 0.25573(8) 1.0 Uani 0.00825 2
C C7 0.51297(16) 0.87103(14) 0.77363(8) 1.0 Uani 0.00697 2
C C8 0.63241(17) 0.97717(15) 0.70667(8) 1.0 Uani 0.00928 2
C C9 0.72195(17) 0.92875(15) 0.59874(8) 1.0 Uani 0.00882 2
C C10 0.69380(15) 0.77567(13) 0.55619(7) 1.0 Uani 0.00674 2
C C11 0.57234(17) 0.67197(14) 0.62643(8) 1.0 Uani 0.00846 2
C C12 0.48197(17) 0.71823(14) 0.73480(8) 1.0 Uani 0.00845 2
H H1 1.1026(4) 0.43410(33) 0.10109(20) 1.0 Uani 0.02111 2
H H2 1.2642(4) 0.5753(4) 0.09945(21) 1.0 Uani 0.02265 2
H H3 1.0324(5) 0.6528(4) 0.05786(20) 1.0 Uani 0.02298 2
H H4 0.9680(5) 0.35024(34) 0.27889(22) 1.0 Uani 0.02541 2
H H5 0.4122(5) 1.05623(35) 0.89895(20) 1.0 Uani 0.02265 2
H H6 0.4880(5) 0.8378(4) 0.94291(21) 1.0 Uani 0.02368 2
H H7 0.2514(4) 0.9147(4) 0.90549(21) 1.0 Uani 0.02448 2
H H8 0.7992(5) 0.4395(4) 0.46934(20) 1.0 Uani 0.02464 2
H H9 0.8200(5) 0.99069(34) 0.38299(22) 1.0 Uani 0.0257 2
H H10 1.0068(5) 0.8976(4) 0.19604(20) 1.0 Uani 0.02473 2
H H11 0.6536(5) 1.0968(4) 0.73850(21) 1.0 Uani 0.02633 2
H H12 0.8161(5) 1.0119(4) 0.54821(22) 1.0 Uani 0.02757 2
H H13 0.5450(5) 0.5523(4) 0.59722(22) 1.0 Uani 0.0262 2
H H14 0.3888(5) 0.6353(4) 0.78816(21) 1.0 Uani 0.02567 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
Cl 4.0
N 4.0
C 24.0
H 28.0
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
C1 N1 H1 111.50(16) 1_555 1_555 n
C1 N1 H2 110.45(16) 1_555 1_555 n
C1 N1 H3 112.61(17) 1_555 1_555 n
H1 N1 H2 109.33(23) 1_555 1_555 n
H1 N1 H3 107.92(21) 1_555 1_555 n
H2 N1 H3 104.77(22) 1_555 1_555 n
C7 N2 H5 111.12(16) 1_555 1_555 n
C7 N2 H6 112.97(18) 1_555 1_555 n
C7 N2 H7 110.24(16) 1_555 1_555 n
H5 N2 H6 108.31(21) 1_555 1_555 n
H5 N2 H7 108.76(24) 1_555 1_555 n
H6 N2 H7 105.20(23) 1_555 1_555 n
N1 C1 C2 119.99(9) 1_555 1_555 n
N1 C1 C6 118.66(8) 1_555 1_555 n
C2 C1 C6 121.32(9) 1_555 1_555 n
C1 C2 C3 119.02(10) 1_555 1_555 n
C1 C2 H4 120.14(17) 1_555 1_555 n
C3 C2 H4 120.81(17) 1_555 1_555 n
C2 C3 C4 121.41(9) 1_555 1_555 n
C2 C3 H8 118.58(18) 1_555 1_555 n
C4 C3 H8 119.97(17) 1_555 1_555 n
C3 C4 C5 117.86(9) 1_555 1_555 n
C3 C4 C10 120.85(8) 1_555 1_555 n
C5 C4 C10 121.28(9) 1_555 1_555 n
C4 C5 C6 121.34(10) 1_555 1_555 n
C4 C5 H9 120.21(17) 1_555 1_555 n
C6 C5 H9 118.43(17) 1_555 1_555 n
C1 C6 C5 119.03(9) 1_555 1_555 n
C1 C6 H10 120.77(17) 1_555 1_555 n
C5 C6 H10 120.20(18) 1_555 1_555 n
N2 C7 C8 119.65(9) 1_555 1_555 n
N2 C7 C12 119.09(8) 1_555 1_555 n
C8 C7 C12 121.24(9) 1_555 1_555 n
C7 C8 C9 119.07(9) 1_555 1_555 n
C7 C8 H11 120.05(17) 1_555 1_555 n
C9 C8 H11 120.88(17) 1_555 1_555 n
C8 C9 C10 121.48(9) 1_555 1_555 n
C8 C9 H12 118.00(18) 1_555 1_555 n
C10 C9 H12 120.51(18) 1_555 1_555 n
C4 C10 C9 121.06(8) 1_555 1_555 n
C4 C10 C11 121.21(8) 1_555 1_555 n
C9 C10 C11 117.71(9) 1_555 1_555 n
C10 C11 C12 121.57(9) 1_555 1_555 n
C10 C11 H13 120.54(17) 1_555 1_555 n
C12 C11 H13 117.88(17) 1_555 1_555 n
C7 C12 C11 118.93(9) 1_555 1_555 n
C7 C12 H14 120.69(18) 1_555 1_555 n
C11 C12 H14 120.38(18) 1_555 1_555 n
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
N1 C1 1.4588(13) 1_555 n
N1 H1 1.0454(26) 1_555 n
N1 H2 1.0523(25) 1_555 n
N1 H3 1.0456(25) 1_555 n
N2 C7 1.4641(13) 1_555 n
N2 H5 1.0425(26) 1_555 n
N2 H6 1.0480(25) 1_555 n
N2 H7 1.0472(25) 1_555 n
C1 C2 1.3889(14) 1_555 n
C1 C6 1.3911(15) 1_555 n
C2 C3 1.3958(15) 1_555 n
C2 H4 1.0879(27) 1_555 n
C3 C4 1.4059(15) 1_555 n
C3 H8 1.0861(25) 1_555 n
C4 C5 1.4061(13) 1_555 n
C4 C10 1.4853(13) 1_555 n
C5 C6 1.3958(15) 1_555 n
C5 H9 1.0847(28) 1_555 n
C6 H10 1.0900(25) 1_555 n
C7 C8 1.3902(14) 1_555 n
C7 C12 1.3892(14) 1_555 n
C8 C9 1.3921(15) 1_555 n
C8 H11 1.0865(27) 1_555 n
C9 C10 1.4046(14) 1_555 n
C9 H12 1.0810(26) 1_555 n
C10 C11 1.4036(13) 1_555 n
C11 C12 1.3941(15) 1_555 n
C11 H13 1.0903(27) 1_555 n
C12 H14 1.0915(26) 1_555 n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 517353
