#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009613.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_2009613
loop_
_publ_author_name
'Di Maio, G.'
'Li, S.'
'Portalone, G.'
'Zhou, K.'
'Marciante, C.'
'Spagna, R.'
_publ_section_title
;
 Cyclohexanone semicarbazone and 4-tert-butylcyclohexanone
 semicarbazone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              635
_journal_page_last               638
_journal_paper_doi               10.1107/S0108270193009369
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C7 H13 N3 O'
_chemical_formula_weight         155.20
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.850(10)
_cell_angle_beta                 88.310(10)
_cell_angle_gamma                89.310(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3460(10)
_cell_length_b                   10.6320(10)
_cell_length_c                   11.9860(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      31
_cell_volume                     847.02(17)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4733
_diffrn_reflns_theta_max         69
_diffrn_standards_decay_%        <4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      1.223
_exptl_crystal_description       Tablets
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_goodness_of_fit_obs   0.1
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2265
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(26.0 + Fₒ + 0.028Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          2265
_reflns_number_total             2995
_reflns_observed_criterion       |F~o~|>3\s|F~o~|
_cod_data_source_file            gr1006.cif
_cod_data_source_block           gr1006_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(26.0 + F~o~ + 0.028F~o~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(26.0 + F~o~ +
0.028F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        847.0(2)
_cod_original_formula_sum        'C7 H13 N3 O1'
_cod_database_code               2009613
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1A) -.0990(2) .26310(10) .49230(10)
N(1A) .0115(2) -.0780(2) .6907(2)
N(2A) .0380(2) .0604(2) .61230(10)
N(3A) -.2711(2) .0769(2) .6055(2)
C(1A) .1490(2) -.1560(2) .7365(2)
C(2A) .3450(3) -.1155(2) .7169(2)
C(3A) .4433(4) -.1745(3) .8384(3)
C(4A) .4158(3) -.3296(2) .9093(3)
C(5A) .2157(4) -.3618(3) .9343(2)
C(6A) .1110(3) -.3067(2) .8150(3)
C(7A) -.1130(2) .1400(2) .5655(2)
O(1B) -.6016(2) .21560(10) .50610(10)
N(1B) -.4844(2) .5519(2) .2961(2)
N(2B) -.4615(2) .4189(2) .3873(2)
N(3B) -.7620(2) .3844(2) .3602(2)
C(1B) -.3547(3) .6398(2) .2689(2)
C(2B) -.1697(3) .6201(2) .3222(2)
C(3B) -.0206(3) .6801(2) .2225(2)
C(4B) -.0617(3) .8277(2) .1296(2)
C(5B) -.2447(4) .8355(3) .0730(2)
C(6B) -.3950(3) .7834(2) .1714(3)
C(7B) -.6105(2) .3342(2) .4221(2)
H(1) .147(3) .097(2) .583(2)
H(2) -.264(4) -.008(3) .650(3)
H(3) -.371(4) .124(3) .567(3)
H(21) .394(4) -.156(3) .660(3)
H(22) .357(3) -.014(3) .674(2)
H(31) .382(5) -.119(4) .894(3)
H(32) .559(4) -.150(3) .832(3)
H(41) .465(4) -.380(3) .858(3)
H(42) .483(4) -.365(3) .988(3)
H(51) .171(4) -.322(3) .990(3)
H(52) .197(3) -.467(3) .979(2)
H(61) .152(5) -.364(3) .769(3)
H(62) -.015(4) -.323(3) .830(3)
H(11) -.355(3) .383(2) .427(2)
H(12) -.755(3) .476(3) .308(2)
H(13) -.870(4) .337(3) .396(2)
H(121) -.163(3) .672(2) .375(2)
H(122) -.143(3) .520(2) .376(2)
H(131) -.008(3) .620(3) .176(2)
H(132) .100(4) .678(3) .263(2)
H(141) -.060(3) .891(2) .171(2)
H(142) .038(4) .864(3) .064(2)
H(151) -.240(4) .775(3) .023(2)
H(152) -.274(3) .935(3) .016(2)
H(161) -.398(4) .842(3) .220(3)
H(162) -.516(4) .780(3) .137(3)
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
O(1A) C(7A) N(3A) 123.1(2) yes
O(1A) C(7A) N(2A) 121.1(2) yes
N(3A) C(7A) N(2A) 115.8(2) yes
N(1A) N(2A) C(7A) 117.7(2) yes
N(2A) N(1A) C(1A) 119.7(2) yes
N(1A) C(1A) C(2A) 127.5(2) yes
N(1A) C(1A) C(6A) 116.8(2) yes
C(2A) C(1A) C(6A) 115.7(2) yes
C(1A) C(2A) C(3A) 110.9(3) yes
C(2A) C(3A) C(4A) 112.4(2) yes
C(3A) C(4A) C(5A) 109.8(2) yes
C(4A) C(5A) C(6A) 111.3(3) yes
C(5A) C(6A) C(1A) 112.1(2) yes
O(1B) C(7B) N(3B) 122.4(2) yes
O(1B) C(7B) N(2B) 120.6(2) yes
N(3B) C(7B) N(2B) 116.9(2) yes
N(1B) N(2B) C(7B) 117.1(2) yes
N(2B) N(1B) C(1B) 119.6(2) yes
N(1B) C(1B) C(2B) 128.6(2) yes
N(1B) C(1B) C(6B) 115.6(2) yes
C(2B) C(1B) C(6B) 115.7(2) yes
C(1B) C(2B) C(3B) 111.9(2) yes
C(2B) C(3B) C(4B) 112.7(2) yes
C(3B) C(4B) C(5B) 111.0(2) yes
C(4B) C(5B) C(6B) 111.1(3) yes
C(5B) C(6B) C(1B) 111.7(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1A) C(7A) 1.231(3) yes
N(3A) C(7A) 1.320(3) yes
N(2A) C(7A) 1.367(3) yes
N(2A) N(1A) 1.382(3) yes
N(1A) C(1A) 1.278(3) yes
C(1A) C(2A) 1.491(3) yes
C(2A) C(3A) 1.520(5) yes
C(3A) C(4A) 1.513(5) yes
C(4A) C(5A) 1.506(4) yes
C(5A) C(6A) 1.524(5) yes
C(6A) C(1A) 1.499(4) yes
O(1B) C(7B) 1.237(3) yes
N(3B) C(7B) 1.331(3) yes
N(2B) C(7B) 1.363(3) yes
N(2B) N(1B) 1.382(3) yes
N(1B) C(1B) 1.277(3) yes
C(1B) C(2B) 1.493(3) yes
C(2B) C(3B) 1.526(4) yes
C(3B) C(4B) 1.521(5) yes
C(4B) C(5B) 1.509(4) yes
C(5B) C(6B) 1.516(4) yes
C(6B) C(1B) 1.509(4) yes
