Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.
Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo; Physical chemistry chemical physics : PCCP 24 (2022) 1191–1201; doi:10.1039/d1cp04438a

data_7244103
_publ_section_title
;
 Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis,
 structure and spectroscopic properties.
;
_journal_issue                   2
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1191
_journal_page_last               1201
_journal_paper_doi               10.1039/d1cp04438a
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C27 H22 N4 O2'
_chemical_formula_sum            'C27 H22 N4 O2'
_chemical_formula_weight         434.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.281(5)
_cell_angle_beta                 79.975(6)
_cell_angle_gamma                67.010(5)
_cell_formula_units_Z            4
_cell_length_a                   9.1477(9)
_cell_length_b                   10.3739(8)
_cell_length_c                   25.486(3)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.955
_cell_measurement_theta_min      1.763
_cell_volume                     2188.4(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1801
_diffrn_reflns_av_unetI/netI     0.1808
_diffrn_reflns_Laue_measured_fraction_full 0.881
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24434
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.955
_diffrn_reflns_theta_min         1.763
_exptl_absorpt_coefficient_mu    0.684
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.2545
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2477
_reflns_number_total             7702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp04438a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7244101--7244105.cif.'
_cod_database_code               7244103
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C01R(0.5) H01R(0.5) C01U(0.5) H01U(0.5) C01V(0.5) H01V(0.5)
 C01W(0.5) H01W(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C5(0.5)
 H5(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N001(H001), N002(H002), N004(H004), C00A(H00A), N00H(H00H), C00O(H00O),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C00Z(H00Z),
 C010(H010), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C01A(H01J), C01B(H01D), C01C(H01E), C01F(H01K), C01H(H01L), C01I(H01I),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U),
 C01V(H01V), C01W(H01W), C1(H1), C2(H2), C3(H3), C5(H5)
3.b Idealised Me refined as rotating group:
 C00K(H00B,H00C,H00D), C00M(H00E,H00F,H00G), C013(H01A,H01B,H01C), C01K(H01F,
 H01G,H01H)
;
_shelx_res_checksum              76204
_shelx_hkl_checksum              96301
_olex2_submission_special_instructions 'No special instructions were received'