The crystal structure of (E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)triaz-1-ene C8H8N2O4
Gao, Dong-Mei; Liu, Lu; Tang, Meng; He, Chunting; Du, Zhen-Ting; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 597–598; doi:10.1515/ncrs-2018-0234

data_8105792
_publ_section_title
;
 The crystal structure of
 (E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)triaz-1-ene C8H8N2O4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              597
_journal_page_last               598
_journal_paper_doi               10.1515/ncrs-2018-0234
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C13 H12 N4 O3'
_chemical_formula_weight         272.27
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.393(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.748(5)
_cell_length_b                   5.6488(10)
_cell_length_c                   16.437(3)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.48
_cell_volume                     2571.9(8)
_computing_cell_refinement       'Bruker SAINT [9]'
_computing_data_collection       'Bruker APEX2 [8]'
_computing_data_reduction        'Bruker SAINT [9]'
_computing_molecular_graphics    'Bruker SHELXTL [8]'
_computing_publication_material  'Bruker SHELXTL [8]'
_computing_structure_refinement  'SHELXL-2013 [10]'
_computing_structure_solution    'SHELXS-2013 [10]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6124
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0499P)^2^+0.6610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1932
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0234_suppl.cif
_cod_data_source_block           xb9485_0m
_cod_original_cell_volume        2571.8(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8105792