(<i>E</i>)-4-Chloro-2-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-6-methoxyphenyl 4-methylbenzenesulfonate acetonitrile solvate
Zhen, Xiao-Li; Tian, Xia; Li, Zhen-Chao; Han, Jian-Rong; Liu, Shou-Xin; Acta Crystallographica Section E 63 (2007) o4397–o4397; doi:10.1107/S1600536807051021

data_2215954
_publ_section_title
;(<i>E</i>)-4-Chloro-2-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-6-methoxyphenyl
 4-methylbenzenesulfonate acetonitrile solvate
;
_journal_coeditor_code           HB2589
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4397
_journal_page_last               o4397
_journal_paper_doi               10.1107/S1600536807051021
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H24 Cl N3 O5 S, C2 H3 N'
_chemical_formula_moiety         'C26 H24 Cl N3 O5 S, C2 H3 N'
_chemical_formula_sum            'C28 H27 Cl N4 O5 S'
_chemical_formula_weight         567.06
_chemical_name_systematic
;
(E)-4-Chloro-2-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-\
yl)iminomethyl]-6-methoxyphenyl
4-methylbenzenesulfonate
acetonitrile solvate
;
_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                108.731(2)
_cell_angle_beta                 93.303(2)
_cell_angle_gamma                94.910(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3242(9)
_cell_length_b                   13.2452(17)
_cell_length_c                   15.3145(19)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.80
_cell_volume                     1396.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7152
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.471
_refine_ls_extinction_coef       0.0160(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.7683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                4057
_reflns_number_total             4893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2589.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215954
_cod_database_fobs_code          2215954