#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001558.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_2001558
loop_
_publ_author_name
'Okabe, N.'
_publ_section_title
;
 Structure of 1-phenylsemicarbazide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1402
_journal_page_last               1404
_journal_paper_doi               10.1107/S0108270193000198
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C7 H9 N3 O'
_chemical_formula_weight         151.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.740(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.609(2)
_cell_length_b                   5.0870(10)
_cell_length_c                   15.923(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      44.2
_cell_measurement_theta_min      30.0
_cell_volume                     778.0(2)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2108
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  47.25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.09
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   'DIFABS (Walker \& Stuart, 1983)'
_exptl_crystal_colour            'Light orange'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      1.291(2)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.108
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     100
_refine_ls_number_reflns         764
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.06
_reflns_number_observed          764
_reflns_number_total             1995
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1004.cif
_cod_data_source_block           oh1004a_structure_1_of_1
_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        778.0(3)
_cod_original_formula_sum        'C7 H9 N3 O1'
_cod_database_code               2001558
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .8612(2) .0185(5) .0633(2)
N(1) 1.0997(3) .4641(6) .1587(2)
N(2) 1.0353(3) .2313(6) .1312(2)
N(3) .8534(3) .4634(6) .0707(2)
C(1) 1.1257(4) .4803(8) .2467(2)
C(2) 1.2282(4) .6520(10) .2754(3)
C(3) 1.2558(5) .6790(10) .3598(4)
C(4) 1.1826(6) .5400(10) .4174(3)
C(5) 1.0798(6) .3680(10) .3896(3)
C(6) 1.0511(4) .3380(10) .3036(3)
C(7) .9133(3) .2312(8) .0870(2)
H(1') 1.1932 .4812 .1252
H(2) 1.2970 .6994 .2415
H(2') 1.0744 .0385 .1428
H(3) 1.3348 .8547 .3753
H(3'A) .7705 .4690 .0354
H(3'B) .8967 .6108 .0994
H(4) 1.2273 .5402 .4776
H(5) 1.0076 .2652 .4396
H(6) .9679 .2153 .2891
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
N(2) N(1) C(1) 114.9(3) yes
N(1) N(2) C(7) 122.2(3) yes
N(1) C(1) C(2) 117.8(4) yes
N(1) C(1) C(6) 122.6(4) yes
C(2) C(1) C(6) 119.6(4) yes
C(1) C(2) C(3) 120.2(4) yes
C(2) C(3) C(4) 121.1(5) yes
C(3) C(4) C(5) 119.3(5) yes
C(4) C(5) C(6) 120.0(5) yes
C(1) C(6) C(5) 119.7(4) yes
O(1) C(7) N(2) 119.5(4) yes
O(1) C(7) N(3) 122.8(3) yes
N(2) C(7) N(3) 117.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(7) 1.264(4) yes
N(1) N(2) 1.400(4) yes
N(1) C(1) 1.419(5) yes
N(2) C(7) 1.349(4) yes
N(3) C(7) 1.336(4) yes
C(1) C(2) 1.384(5) yes
C(1) C(6) 1.378(6) yes
C(2) C(3) 1.368(6) yes
C(3) C(4) 1.369(7) yes
C(4) C(5) 1.383(7) yes
C(5) C(6) 1.397(7) yes
N(1) O(1) 2.976(4) yes
N(3) O(1) 2.827(4) yes
N(3) O(1) 2.935(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(1) O(1) 2.976(4) . 4_555 yes
N(3) O(1) 2.827(4) . ._565 yes
N(3) O(1) 2.935(4) . 4_665 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 61002
