<i>N</i>'-Benzoyl-<i>N</i>-<i>tert</i>-butyl-2-chloro-<i>N</i>'-{[3-(6-chloro-3-pyridylmethyl)-2-nitriminoimidazolidin-1-yl]sulfanyl}benzohydrazide
Shang, Jian; Wang, Qing-min; Huang, Run-qiu; Chen, Li; Gao, Jianhua; Acta Crystallographica Section E 65 (2009) o2131–o2132; doi:10.1107/S1600536809028943

data_2223193
_publ_section_title
<i>N</i>'-Benzoyl-<i>N</i>-<i>tert</i>-butyl-2-chloro-<i>N</i>'-{[3-(6-chloro-3-pyridylmethyl)-2-nitriminoimidazolidin-1-yl]sulfanyl}benzohydrazide
_journal_coeditor_code           SU2122
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2131
_journal_page_last               o2132
_journal_paper_doi               10.1107/S1600536809028943
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H27 Cl2 N7 O4 S'
_chemical_formula_moiety         'C27 H27 Cl2 N7 O4 S'
_chemical_formula_sum            'C27 H27 Cl2 N7 O4 S'
_chemical_formula_weight         616.52
_chemical_name_systematic
;
<i>N</i>'-Benzoyl-<i>N</i>-<i>tert</i>-butyl-2-chloro-<i>N</i>'-
{[3-(6-chloro-3-pyridylmethyl)-2-nitriminoimidazolidin-1-
yl]sulfanyl}benzohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.233(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2271(19)
_cell_length_b                   10.1360(17)
_cell_length_c                   25.660(4)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.58
_cell_volume                     2853.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15046
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.771361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0698P)^2^+1.7665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                3977
_reflns_number_total             5028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2853.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223193
_cod_database_fobs_code          2223193