4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3-selenadiazole
A. Marx; S. Saravanan; S. Muthusubramanian; V. Manivannan; Nigam P. Rath; Acta Crystallographica Section E 64 (2008) o349–o349; doi:10.1107/S1600536807067487

data_2217567
_publ_section_title
4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3-selenadiazole
_journal_coeditor_code           IS2267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o349
_journal_page_last               o349
_journal_paper_doi               10.1107/S1600536807067487
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H15 Cl2 N3 O2 Se'
_chemical_formula_moiety         'C18 H15 Cl2 N3 O2 Se'
_chemical_formula_sum            'C18 H15 Cl2 N3 O2 Se'
_chemical_formula_weight         455.19
_chemical_name_systematic
;
4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3-
selenadiazole
;
_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                75.3810(10)
_cell_angle_beta                 89.0440(10)
_cell_angle_gamma                83.3310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8352(2)
_cell_length_b                   10.9208(3)
_cell_length_c                   11.5507(3)
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.52
_cell_measurement_theta_min      2.68
_cell_volume                     949.80(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa-APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44785
_diffrn_reflns_theta_full        36.71
_diffrn_reflns_theta_max         36.71
_diffrn_reflns_theta_min         1.82
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0261
_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^)+(0.031P)^2^+0.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                8074
_reflns_number_total             9335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2267.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

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

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217567
_cod_database_fobs_code          2217567