An Almost Planar Hydrazine Moiety in a Diels–Alder Adduct
Brock, C. P.; Demir, A. S.; Watt, D. S.; Acta Crystallographica Section C 51 (1995) 2434–2437; doi:10.1107/S010827019500624X

data_2004117
_publ_section_title
;
 An Almost Planar Hydrazine Moiety in a Diels--Alder Adduct
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2434
_journal_page_last               2437
_journal_paper_doi               10.1107/S010827019500624X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H17 N3 O2'
_chemical_formula_sum            'C16 H17 N3 O2'
_chemical_formula_weight         283.33
_chemical_melting_point          295.0(10)
_chemical_name_systematic
;
4-phenyl-2,4,6-triazatricyclo[5.4.2.0^2,6^]tridec-12-ene-3,5-dione
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.207(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3828(7)
_cell_length_b                   12.2813(7)
_cell_length_c                   10.9310(9)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      12.3
_cell_volume                     1393.55(17)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2449
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical, eight \y scans (Flack, 1977)'
_exptl_absorpt_process_details   'based on eight psi scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description
;
Tablets: major faces are {10\=1}, {11\=1}, {010}, {111}, {101}
;
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_obs         0.0950
_reflns_number_observed          1412
_reflns_number_total             2449
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1189.cif
_cod_data_source_block           asdiii28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.1185P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0589P)^2^+0.1185P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1393.54(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004117