4-Acetamidocyclohexanone Semicarbazone Dihydrate
Zhou, K.-J.; Di Maio, G.; Portalone, G.; Li, S.; Acta Crystallographica Section C 51 (1995) 1844–1846; doi:10.1107/S0108270195002137

data_2003879
_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       \w/2\q
_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/[\s(F~o~)^2^ + 0.0001(F~o~)^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
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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