(1<i>Z</i>,2<i>Z</i>)-1,2-Bis(2-(3,5-bis(trifluoromethyl)phenyl)hydrazineylidene)-1,2-bis(4-methoxyphenyl)ethane including an unknown solvate
Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Mammadova, Gunay Z.; Toze, Flavien A. A.; IUCrData 4 (2019) x191010–; doi:10.1107/S2414314619010101

data_1552117
_publ_section_title
;
 (1<i>Z</i>,2<i>Z</i>)-1,2-Bis(2-(3,5-bis(trifluoromethyl)phenyl)hydrazineylidene)-1,2-bis(4-methoxyphenyl)ethane
 including an unknown solvate
;
_journal_coeditor_code           HB4306
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x191010
_journal_paper_doi               10.1107/S2414314619010101
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C32 H22 F12 N4 O2'
_chemical_formula_moiety         'C32 H22 F12 N4 O2'
_chemical_formula_sum            'C32 H22 F12 N4 O2'
_chemical_formula_weight         722.54
_chemical_name_systematic
;
(1<i>Z</i>,2<i>Z</i>)-1,2-Bis(2-(3,5-bis(trifluoromethyl)phenyl)\
hydrazineylidene)-1,2-bis(4-methoxyphenyl)ethane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.479(3)
_cell_length_b                   11.213(2)
_cell_length_c                   22.552(5)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3408.5(12)
_computing_cell_refinement
;
<i>iMosflm</i> (Battye et al., 2011)
;
_computing_data_collection
;
<i>Marccd</i> (Doyle, 2011)
;
_computing_data_reduction
;
<i>iMosflm</i> (Battye et al., 2011)
;
_computing_molecular_graphics
;
ORTEP-3for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78790
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34331
_diffrn_reflns_theta_full        28.212
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SCALA</i>; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.561
_refine_ls_extinction_coef       0.0077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0792
_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^)+(0.08P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                2478
_reflns_number_total             3971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4306sup1.cif
_cod_data_source_block           I
_cod_database_code               1552117
_cod_database_fobs_code          1552117
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              13625
_shelx_res_checksum              85222
_shelx_fab_checksum              54104
_shelxl_version_number           .2013