Structure of 1-phenylsemicarbazide
Okabe, N.; Acta Crystallographica Section C 49 (1993) 1402–1404; doi:10.1107/S0108270193000198

data_2001558
_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
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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