Bis{4-[(2-hydroxy-5-methoxy-3-nitrobenzylidene)amino]phenyl} ether
Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook; Mohiuddin, Md.; Sarker, Md. Sohug; Salim, Mohammad; Alam, Md. Mahbubul; Acta Crystallographica Section E 76 (2020) 91–94; doi:10.1107/S2056989019016852

data_2243227
_publ_section_title
;
 Bis{4-[(2-hydroxy-5-methoxy-3-nitrobenzylidene)amino]phenyl} ether
;
_journal_coeditor_code           RZ5267
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1107/S2056989019016852
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C28 H22 N4 O9'
_chemical_formula_moiety         'C28 H22 N4 O9'
_chemical_formula_sum            'C28 H22 N4 O9'
_chemical_formula_weight         558.49
_chemical_name_common
;
Bis{4-[(2-hydroxy-3-nitro-5-methoxybenzylidene)amino]phenyl} ether
;
_chemical_name_systematic
2-[<i>N</i>-(4-{4-[(2-Hydroxy-5-methoxy-3-nitrobenzylidene)amino]phenoxy}phenyl)carboximidoyl]-4-methoxy-6-nitrophenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.299(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.954(4)
_cell_length_b                   5.4599(12)
_cell_length_c                   28.397(6)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2471.6(10)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         0.718
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0996
_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^)+(0.1539P)^2^+17.7934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3485
_refine_ls_wR_factor_ref         0.3525
_reflns_number_gt                2591
_reflns_number_total             2830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5267sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2471.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243227
_cod_database_fobs_code          2243227
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              37441
_shelx_res_checksum              10482