3-(4-Chlorophenyl)-6-(4-methoxybenzyl)-1,2,4,5-tetrazine
Feng Xu; Wei-Xiao Hu; Acta Crystallographica Section E 63 (2007) o2397–o2397; doi:10.1107/S1600536807017175

data_2213237
_publ_section_title
;
 3-(4-Chlorophenyl)-6-(4-methoxybenzyl)-1,2,4,5-tetrazine
;
_journal_coeditor_code           CI2355
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2397
_journal_page_last               o2397
_journal_paper_doi               10.1107/S1600536807017175
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H13 Cl N4 O'
_chemical_formula_moiety         'C16 H13 Cl N4 O'
_chemical_formula_sum            'C16 H13 Cl N4 O'
_chemical_formula_weight         312.75
_chemical_name_systematic
;
3-(4-Chlorophenyl)-6-(4-methoxybenzyl)-1,2,4,5-tetrazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.429(6)
_cell_angle_beta                 97.597(6)
_cell_angle_gamma                107.012(4)
_cell_formula_units_Z            4
_cell_length_a                   9.471(3)
_cell_length_b                   10.170(3)
_cell_length_c                   16.911(7)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.16
_cell_volume                     1495.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8415
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2861
_reflns_number_gt                2567
_reflns_number_total             5475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2355.cif
_cod_data_source_block           I
_cod_database_code               2213237
_cod_database_fobs_code          2213237