Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol hemisolvate
Li, Yu-Long; Zhou, Jin; Jiang, Hong; Sun, Hong-Shun; Li, Rui-Zhe; Liu, Sha-Li; Zhang, Xu-Dong; IUCrData 6 (2021) x210057–; doi:10.1107/S2414314621000572

data_1560708
_publ_section_title
;
 Dimethyl
 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
 ethanol hemisolvate
;
_journal_coeditor_code           XU4043
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x210057
_journal_paper_doi               10.1107/S2414314621000572
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C27 H21 N3 O6, 0.5(C2 H6 O)'
_chemical_formula_moiety         'C27 H21 N3 O6, 0.5(C2 H6 O)'
_chemical_formula_sum            'C28 H24 N3 O6.5'
_chemical_formula_weight         506.50
_chemical_name_systematic
;
Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate)
ethanol hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.248(4)
_cell_length_b                   10.304(2)
_cell_length_c                   27.541(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     5076.1(19)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         1.138
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.1040
_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^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4039
_reflns_number_total             9324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4043sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        5076.1(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     '2(C27 H21 N3 O6), C2 H6 O'
_cod_original_formula_iupac      '2C27 H21 N3 O6, C2 H6 O'
_cod_original_formula_sum        'C56 H48 N6 O13'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1013.00
_cod_database_code               1560708
_cod_database_fobs_code          1560708
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              51456
_shelx_res_checksum              44596