1-(<i>p</i>-Carbamoylphenyl)-3,3-dimethyltriazene, an Antitumour Agent
Bullerwell, W. L.; MacGillivray, L. R.; Zaworotko, M. J.; Vaughan, K.; Wilman, D. E. V.; Acta Crystallographica Section C 51 (1995) 2624–2627; doi:10.1107/S0108270195008419

data_2004241
_publ_section_title
;
 1-(<i>p</i>-Carbamoylphenyl)-3,3-dimethyltriazene, an Antitumour Agent
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2624
_journal_page_last               2627
_journal_paper_doi               10.1107/S0108270195008419
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H12 N4 O'
_chemical_formula_weight         192.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 110.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9572(16)
_cell_length_b                   15.7497(12)
_cell_length_c                   8.5050(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    290
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1000.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4/PC'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710939
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1405
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.43
_refine_ls_hydrogen_treatment
'H-atom parameters obtained from difference map and not refined'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         706
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + kF^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          706
_reflns_number_total             1307
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            fg1045.cif
_cod_data_source_block           fg1045a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + kF^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
kF^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004241