(<i>E</i>)-<i>N</i>'-[2-(4-Chloro-3-nitrophenylsulfonyloxy)-3-methoxybenzylidene]isonicotinohydrazide acetic acid tetrasolvate
Zhen, Xiao-Li; Li, Xiao-Liu; Acta Crystallographica Section E 64 (2008) o2170–; doi:10.1107/S1600536808034089

data_2219754
_publ_section_title
;(<i>E</i>)-<i>N</i>'-[2-(4-Chloro-3-nitrophenylsulfonyloxy)-3-methoxybenzylidene]isonicotinohydrazide
 acetic acid tetrasolvate
;
_journal_coeditor_code           AT2646
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2170
_journal_paper_doi               10.1107/S1600536808034089
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H15 Cl N4 O7 S, 4C2 H4 O2'
_chemical_formula_moiety         'C20 H15 Cl N4 O7 S, 4(C2 H4 O2)'
_chemical_formula_sum            'C28 H31 Cl N4 O15 S'
_chemical_formula_weight         731.09
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[2-(4-Chloro-3-nitrophenylsulfonyloxy)-3-
methoxybenzylidene]isonicotinohydrazide acetic acid tetrasolvate
;
_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                79.01(3)
_cell_angle_beta                 76.01(3)
_cell_angle_gamma                75.44(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0565(16)
_cell_length_b                   13.876(3)
_cell_length_c                   16.097(3)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.977
_cell_measurement_theta_min      2.153
_cell_volume                     1673.8(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9794
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4448
_reflns_number_total             5882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2646.cif
_cod_data_source_block           I
_cod_database_code               2219754
_cod_database_fobs_code          2219754