#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003879.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_2003879
loop_
_publ_author_name
'Zhou, K.-J.'
'Di Maio, G.'
'Portalone, G.'
'Li, S.'
_publ_section_title
;
 4-Acetamidocyclohexanone Semicarbazone Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1844
_journal_page_last               1846
_journal_paper_doi               10.1107/S0108270195002137
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H16 N4 O2 , 2H2 O'
_chemical_formula_sum            'C9 H20 N4 O4'
_chemical_formula_weight         248.28
_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                 93.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.871(2)
_cell_length_b                   7.397(2)
_cell_length_c                   20.393(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      5.5
_cell_volume                     1335.2(5)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2732
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <7.5
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.790
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         911
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.29
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ(Fₒ)² + 0.0001(Fₒ)² +1] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          911
_reflns_number_total             2356
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1118.cif
_cod_data_source_block           cr1118a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s(F~o~)^2^ + 0.0001(F~o~)^2^ +1] (Killean & Lawrence, 1969)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s(F~o~)^2^ +
0.0001(F~o~)^2^ +1] (Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1335.2(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003879
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,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
_atom_site_B_iso_or_equiv
O(1) -0.2627(6) 0.1020(7) 0.4918(3) 4.2(1)
O(2) 0.1969(5) 0.8969(8) 0.8399(3) 4.7(1)
O(3) 0.3361(6) 1.1269(8) 0.9315(3) 5.4(1)
O(4) 0.1504(6) 1.4142(9) 0.9514(3) 6.1(2)
N(1) -0.0036(6) 0.2215(8) 0.6213(3) 3.4(1)
N(2) -0.1053(7) 0.2437(8) 0.5668(3) 3.6(1)
N(3) -0.1113(7) -0.0673(8) 0.5607(3) 3.9(1)
N(4) 0.0014(6) 0.7131(8) 0.8131(3) 3.5(1)
C(1) 0.0484(8) 0.359(1) 0.6519(4) 3.4(1)
C(2) 0.1550(9) 0.327(1) 0.7120(4) 4.3(2)
C(3) 0.0922(9) 0.424(1) 0.7711(4) 4.3(2)
C(4) 0.0638(7) 0.622(1) 0.7580(3) 3.2(2)
C(5) -0.0431(8) 0.646(1) 0.6974(4) 3.7(2)
C(6) 0.015(1) 0.556(1) 0.6368(4) 4.2(2)
C(7) -0.1656(8) 0.090(1) 0.5367(3) 3.3(2)
C(8) 0.0708(8) 0.839(1) 0.8508(4) 3.5(2)
C(9) -0.0147(9) 0.908(1) 0.9065(4) 5.5(2)
H(1) 0.261 1.062 0.901 7.0
H(2) 0.290 1.212 0.949 7.0
H(3) 0.049 1.378 0.943 8.0
H(4) 0.140 1.446 0.988 8.0
H(5) -0.152 0.358 0.558 4.5
H(6) -0.099 -0.071 0.598 4.9
H(7) -0.120 -0.156 0.535 4.9
H(8) -0.094 0.677 0.824 4.5
H(9) 0.252 0.377 0.702 5.5
H(10) 0.142 0.196 0.726 5.5
H(11) -0.003 0.362 0.780 5.4
H(12) 0.157 0.404 0.809 5.4
H(13) 0.152 0.689 0.748 4.1
H(14) -0.136 0.613 0.704 4.7
H(15) -0.057 0.768 0.689 4.7
H(16) 0.114 0.611 0.623 5.3
H(17) -0.026 0.560 0.601 5.3
H(18) 0.047 0.887 0.945 7.0
H(19) -0.013 1.052 0.902 7.0
H(20) -0.107 0.864 0.919 7.0
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) 119.7(5) yes
N(1) N(2) C(7) 117.9(5) yes
C(4) N(4) C(8) 126.0(6) yes
N(1) C(1) C(2) 117.2(6) yes
N(1) C(1) C(6) 128.1(6) yes
C(2) C(1) C(6) 114.8(6) yes
C(1) C(2) C(3) 108.9(6) yes
C(2) C(3) C(4) 112.2(5) yes
N(4) C(4) C(3) 112.5(5) yes
N(4) C(4) C(5) 109.1(5) yes
C(3) C(4) C(5) 110.5(5) yes
C(4) C(5) C(6) 112.6(6) yes
C(1) C(6) C(5) 109.3(5) yes
O(1) C(7) N(2) 120.5(6) yes
O(1) C(7) N(3) 123.9(6) yes
N(2) C(7) N(3) 115.6(5) yes
O(2) C(8) N(4) 122.0(6) yes
O(2) C(8) C(9) 121.9(6) yes
N(4) C(8) C(9) 116.1(7) 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) 1.218(8) yes
O(2) C(8) 1.231(8) yes
N(1) N(2) 1.391(7) yes
N(1) C(1) 1.264(8) yes
N(2) C(7) 1.383(8) yes
N(3) C(7) 1.339(8) yes
N(4) C(4) 1.454(8) yes
N(4) C(8) 1.332(9) yes
C(1) C(2) 1.516(9) yes
C(1) C(6) 1.513(9) yes
C(2) C(3) 1.540(10) yes
C(3) C(4) 1.510(10) yes
C(4) C(5) 1.517(9) yes
C(5) C(6) 1.530(10) yes
C(8) C(9) 1.510(10) yes
