6,6′-Diheptyl-3,3′-bis[(pyridin-3-yl)ethynyl]-5H,5′H-dipyrrolo[1,2-b:1′,2′-g][2,6]naphthyridine-5,5′-dione
Xiang, Juan; Gao, Huan; Ma, Zhengyu; Cai, Xiaohua; Zhang, Yu-Peng; IUCrData 8 (2023) x230513–; doi:10.1107/S2414314623005138

data_1569379
_publ_section_title
;
 6,6&#x2032;-Diheptyl-3,3&#x2032;-bis[(pyridin-3-yl)ethynyl]-5H,5&#x2032;H-dipyrrolo[1,2-b:1&#x2032;,2&#x2032;-g][2,6]naphthyridine-5,5&#x2032;-dione
;
_journal_coeditor_code           HB4432
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x230513
_journal_paper_doi               10.1107/S2414314623005138
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C42 H42 N4 O2'
_chemical_formula_moiety         'C42 H42 N4 O2'
_chemical_formula_sum            'C42 H42 N4 O2'
_chemical_formula_weight         634.79
_chemical_name_systematic
6,6'-Diheptyl-3,3'-bis[(pyridin-3-yl)ethynyl]-5<i>H</i>,5'<i>H</i>-dipyrrolo[1,2-<i>b</i>:1',2'-<i>g</i>][2,6]naphthyridine-5,5'-dione
_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     dual
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 99.318(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3973(4)
_cell_length_b                   4.76620(15)
_cell_length_c                   31.5382(10)
_cell_measurement_reflns_used    4194
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.0290
_cell_measurement_theta_min      3.6370
_cell_volume                     1838.94(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       f\and\wscans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10392
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.484
_diffrn_reflns_theta_min         2.840
_diffrn_source                   Rotating-anodeX-raytube
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1846P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                2494
_reflns_number_total             3568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4432.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569379
_shelx_estimated_absorpt_t_min   0.218
_shelx_estimated_absorpt_t_max   4.357
_shelx_hkl_checksum              97866
_shelx_res_checksum              86021
_shelxl_version_number           2014/6