(<i>Z</i>)-3-[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]isobenzofuran-1(3<i>H</i>)-one dichloromethane hemisolvate
Agarwal, Palak; Mishra, Pragati; Gupta, Nikita; Neelam; Sahoo, Priyaranjan; Kumar, Satish; Acta Crystallographica Section E 70 (2014) o418–; doi:10.1107/S1600536814004929

data_2239263
_publ_section_title
;
 (<i>Z</i>)-3-[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]isobenzofuran-1(3<i>H</i>)-one
 dichloromethane hemisolvate
;
_journal_coeditor_code           FJ2664
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o418
_journal_paper_doi               10.1107/S1600536814004929
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H8 N4 O6, 1/2(C H2 Cl2)'
_chemical_formula_moiety         'C14 H8 N4 O6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C14.5 H9 Cl N4 O6'
_chemical_formula_weight         370.70
_chemical_name_systematic
'(<i>Z</i>)-3-[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]isobenzofuran-1(3<i>H</i>)-one dichloromethane hemisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
CrysAlis Pro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 93.816(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.0834(11)
_cell_length_b                   8.2605(6)
_cell_length_c                   26.561(2)
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    297.15(2)
_cell_measurement_theta_max      29.1855
_cell_measurement_theta_min      2.9809
_cell_volume                     3083.1(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
'OLEX2 (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.15(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20814
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.250
_diffrn_reflns_theta_min         2.987
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'clear yellow--red'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rect. prism'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+3.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2568
_reflns_number_total             3832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2664sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3083.2(3)
_cod_original_formula_moiety     '2(C14 H8 N4 O6), C H2 Cl2'
_cod_original_formula_sum        'C29 H18 Cl2 N8 O12'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     741.41
_cod_database_code               2239263
_cod_database_fobs_code          2239263
_shelx_hkl_checksum              73553
_shelx_res_checksum              87406
_shelxl_version_number           .2013