#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010243.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_2010243
loop_
_publ_author_name
'Okabe, N.'
'Ikeda, K.'
'Kohyama, Y.'
_publ_section_title
;
 <i>N</i>^{\h^}-Nitro-<small>L</small>-arginine methyl ester
 hydrochloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2088
_journal_page_last               2089
_journal_paper_doi               10.1107/S0108270194004609
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C7 H16 Cl1 N5 O4'
_chemical_formula_sum            'C7 H16 Cl N5 O4'
_chemical_formula_weight         269.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.03(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.4400(10)
_cell_length_b                   10.1080(10)
_cell_length_c                   11.484(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.45
_cell_measurement_theta_min      15.15
_cell_volume                     615.22(17)
_diffrn_measurement_device       'Riguku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1634
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.23
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      1.448(3)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     153
_refine_ls_number_reflns         903
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          903
_reflns_number_total             1485
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1106.cif
_cod_data_source_block           as1106a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        615.2(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H16 Cl1 N5 O4'
_cod_database_code               2010243
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) -.0126(3) .0127 .1317(2)
O(1) .0097(8) .0212(6) .8255(4)
O(2) .3670(10) -.0701(5) .9251(5)
O(3) .0410(10) .7121(6) .5370(5)
O(4) .3190(10) .8451(6) .6356(6)
N(1) .4620(10) .1588(6) 1.0588(5)
N(2) .5380(10) .4254(7) .6626(6)
N(3) .1500(10) .4673(6) .5386(6)
N(4) .4170(10) .6366(6) .6493(5)
N(5) .2520(10) .7310(7) .6052(5)
C(1) .2350(10) .0236(9) .8959(5)
C(2) .3200(10) .1631(7) .9301(6)
C(3) .4920(10) .2164(7) .8527(6)
C(4) .3690(10) .2132(8) .7206(6)
C(5) .5250(10) .2816(9) .6427(7)
C(6) .3560(10) .5110(10) .6138(5)
C(7) -.110(2) -.121(2) .7930(10)
H(1A) .5091 .2497 1.0604
H(1B) .3515 .1317 1.1035
H(1C) .6088 .1065 1.0588
H(2) .6898 .4610 .7145
H(3A) .1291 .3717 .5308
H(3B) .0418 .5307 .5025
H(21) .1751 .2328 .9251
H(31) .6535 .1660 .8653
H(32) .5649 .3162 .8665
H(41) .3341 .1209 .7022
H(42) .1915 .2568 .7094
H(51) .4479 .2694 .5499
H(52) .6889 .2316 .6841
H(71) -.2753 -.1128 .7375
H(72) -.0076 -.1713 .7475
H(73) -.1263 -.1697 .8583
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(7) 116.1(7) yes
C(5) N(2) C(6) 124.6(7) yes
N(5) N(4) C(6) 117.6(5) yes
O(3) N(5) O(4) 119.3(7) yes
O(3) N(5) N(4) 125.0(6) yes
O(4) N(5) N(4) 115.6(6) yes
O(1) C(1) O(2) 125.6(8) yes
O(1) C(1) C(2) 111.5(7) yes
O(2) C(1) C(2) 122.8(5) yes
N(1) C(2) C(1) 106.7(5) yes
N(1) C(2) C(3) 109.8(5) yes
C(1) C(2) C(3) 111.7(5) yes
C(2) C(3) C(4) 112.8(5) yes
C(3) C(4) C(5) 113.6(6) yes
N(2) C(5) C(4) 111.7(7) yes
N(2) C(6) N(3) 119.8(8) yes
N(2) C(6) N(4) 111.9(6) yes
N(3) C(6) N(4) 128.3(7) yes
C(2) N(1) H(1A) 93.83 no
C(2) N(1) H(1B) 107.73 no
C(2) N(1) H(1C) 104.94 no
C(5) N(2) H(2) 117.75 no
C(6) N(2) H(2) 117.69 no
C(6) N(3) H(3A) 116.91 no
C(6) N(3) H(3B) 115.55 no
N(1) C(2) H(21) 106.58 no
C(1) C(2) H(21) 115.52 no
C(3) C(2) H(21) 106.39 no
C(2) C(3) H(31) 111.73 no
C(2) C(3) H(32) 119.77 no
C(4) C(3) H(31) 108.03 no
C(4) C(3) H(32) 103.35 no
C(3) C(4) H(41) 105.12 no
C(3) C(4) H(42) 107.54 no
C(5) C(4) H(41) 114.65 no
C(5) C(4) H(42) 110.87 no
N(2) C(5) H(51) 105.45 no
N(2) C(5) H(52) 113.76 no
C(4) C(5) H(51) 112.93 no
C(4) C(5) H(52) 92.50 no
O(1) C(7) H(71) 110.23 no
O(1) C(7) H(72) 110.11 no
O(1) C(7) H(73) 113.83 no
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
O(1) C(1) . . 1.310(7) yes
O(1) C(7) . . 1.59(2) yes
O(2) C(1) . . 1.190(9) yes
O(3) N(5) . . 1.251(7) yes
O(4) N(5) . . 1.236(8) yes
N(1) C(2) . . 1.505(8) yes
N(2) C(5) . . 1.470(10) yes
N(2) C(6) . . 1.335(9) yes
N(3) C(6) . . 1.327(8) yes
N(4) N(5) . . 1.328(8) yes
N(4) C(6) . . 1.350(10) yes
C(1) C(2) . . 1.510(10) yes
C(2) C(3) . . 1.520(10) yes
C(3) C(4) . . 1.513(9) yes
C(4) C(5) . . 1.530(10) yes
N(1) H(1A) . . 0.953 no
N(1) H(1B) . . 0.916 no
N(1) H(1C) . . 0.958 no
N(2) H(2) . . 0.972 no
N(3) H(3A) . . 0.974 no
N(3) H(3B) . . 0.906 no
C(2) H(21) . . 1.051 no
C(3) H(31) . . 0.998 no
C(3) H(32) . . 1.083 no
C(4) H(41) . . 0.966 no
C(4) H(42) . . 1.043 no
C(5) H(51) . . 1.061 no
C(5) H(52) . . 1.042 no
C(7) H(71) . . 0.982 no
C(7) H(72) . . 0.985 no
C(7) H(73) . . 0.921 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057411
