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_7244101
_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         'C2 H6 O S, C11 H8 N2 O'
_chemical_formula_sum            'C13 H14 N2 O2 S'
_chemical_formula_weight         262.32
_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             2021-04-15
_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                96.092(2)
_cell_angle_beta                 103.963(2)
_cell_angle_gamma                111.340(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6003(5)
_cell_length_b                   9.7756(7)
_cell_length_c                   9.7883(7)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.467
_cell_measurement_theta_min      2.195
_cell_volume                     642.06(8)
_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      297.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6838
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0368P)^2^+0.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp04438a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7244101--7244105.cif.'
_cod_database_code               7244101
_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.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E),
 C00G(H00G), C00H(H00H)
2.b Idealised Me refined as rotating group:
 C00F(H00D,H00F,H00I), C00I(H00J,H00K,H00L)
;
_shelx_res_checksum              67036
_shelx_hkl_checksum              60131
_olex2_submission_special_instructions 'No special instructions were received'