Crystal structure of bis-p-anizidinegossypol with an unknown solvate
Honkeldieva, Muhabbat T.; Talipov, Samat A.; Kunafiev, Rishad; Ibragimov, Bakhtiyar T.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 1421–; doi:10.1107/S2056989015020393

data_2020285
_publ_section_title
;
 Crystal structure of bis-p-anizidinegossypol with an unknown solvate
;
_journal_coeditor_code           HB7516
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1421
_journal_paper_doi               10.1107/S2056989015020393
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C44 H44 N2 O8'
_chemical_formula_moiety         'C44 H44 N2 O8'
_chemical_formula_sum            'C44 H44 N2 O8'
_chemical_formula_weight         728.81
_chemical_name_systematic
1,1',6,6'-Tetrahydroxy-5,5'-diisopropyl-8,8'-bis{[(4-methoxyphenyl)iminiumyl]methyl}-3,3'-dimethyl-2,2'-binaphthalene-7,7'-diolate
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                82.472(6)
_cell_angle_beta                 84.831(6)
_cell_angle_gamma                75.009(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6622(9)
_cell_length_b                   14.0738(11)
_cell_length_c                   15.6906(10)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.55
_cell_measurement_theta_min      3.93
_cell_volume                     2462.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18952
_diffrn_reflns_theta_full        70.55
_diffrn_reflns_theta_max         70.55
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.86203
_exptl_absorpt_correction_T_min  0.81045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            broun
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.649
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.649
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0542P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2706
_reflns_number_total             9019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7516sup1.cif
_cod_data_source_block           I
_cod_database_code               2020285
_cod_database_fobs_code          2020285