Triclinic and monoclinic polymorphs of <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene): the high-yield synthesis of an unexpected product, concomitant polymorphism and configurational disorder
Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Horton, Peter N.; Akkurt, Mehmet; Glidewell, Christopher; Acta Crystallographica Section C 72 (2016) 57–62; doi:10.1107/S2053229615023578

data_2020324
_publ_section_title
;
 Triclinic and monoclinic polymorphs of
 <i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene):
 the high-yield synthesis of an unexpected product, concomitant
 polymorphism and configurational disorder
;
_journal_coeditor_code           FA3380
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              57
_journal_page_last               62
_journal_paper_doi               10.1107/S2053229615023578
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C26 H20 Cl2 N4'
_chemical_formula_moiety         'C26 H20 Cl2 N4'
_chemical_formula_sum            'C26 H20 Cl2 N4'
_chemical_formula_weight         459.36
_chemical_name_systematic
;
<i>meso</i>-(<i>E</i>,<i>E</i>)-1,1'-[1,2-Bis(4-chlorophenyl)ethane-\
1,2-diyl]bis(phenyldiazene)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                83.0390(10)
_cell_angle_beta                 77.139(9)
_cell_angle_gamma                85.0550(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1037(4)
_cell_length_b                   9.3345(7)
_cell_length_c                   10.4146(7)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      2.202
_cell_volume                     573.15(7)
_computing_cell_refinement       'Rigaku CrystalClear-SM Expert 3.1 b18'
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 3.1 b18 (Rigaku, 2012)
;
_computing_data_reduction        'Rigaku CrystalClear-SM Expert 3.1 b18'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL-2014 and PLATON'
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.542
_diffrn_reflns_theta_min         2.202
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b18 (Rigaku, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0856P)^2^+0.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                1919
_reflns_number_total             2397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fa3380sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020324--2020325.cif.

 Adding full bibliography for 2020324--2020325.cif.
;
_cod_database_code               2020324
_cod_database_fobs_code          2020324
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              49707
_shelx_res_checksum              451
_shelxl_version_number           2.014