3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
Marten, Jan; Seichter, Wilhelm; Weber, Edwin; IUCrData 3 (2018) x181344–; doi:10.1107/S2414314618013445

data_1549989
_publ_section_title
;
 3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
;
_journal_coeditor_code           HB4256
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x181344
_journal_paper_doi               10.1107/S2414314618013445
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C11 H11 N3 O4'
_chemical_formula_moiety         'C11 H11 N3 O4'
_chemical_formula_sum            'C11 H11 N3 O4'
_chemical_formula_weight         249.23
_chemical_name_systematic
;
3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.745(3)
_cell_angle_beta                 101.100(3)
_cell_angle_gamma                101.520(3)
_cell_formula_units_Z            6
_cell_length_a                   10.1251(5)
_cell_length_b                   11.1335(6)
_cell_length_c                   15.9006(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      38.79
_cell_measurement_theta_min      2.48
_cell_volume                     1659.74(15)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.099
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       irregular
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.3903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                6440
_reflns_number_total             8881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4256sup1.cif
_cod_data_source_block           I
_cod_database_code               1549989
_cod_database_fobs_code          1549989
_shelx_estimated_absorpt_t_min   0.9676
_shelx_estimated_absorpt_t_max   0.9885
_shelx_hkl_checksum              95878
_shelx_res_checksum              90584