Cyclohexanone semicarbazone and 4-<i>tert</i>-butylcyclohexanone semicarbazone
Di Maio, G.; Li, S.; Portalone, G.; Zhou, K.; Marciante, C.; Spagna, R.; Acta Crystallographica Section C 50 (1994) 635–638; doi:10.1107/S0108270193009369

data_2009613
_publ_section_title
;
 Cyclohexanone semicarbazone and 4-<i>tert</i>-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 P2~1~'
_diffrn_measurement_method       \w/2\q
_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 + F~o~ + 0.028F~o~^2^)'
_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