Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding
Gurbanov, Atash V.; Kuznetsov, Maxim L.; Demukhamedova, Svetlana D.; Alieva, Irada N.; Godjaev, Niftali M.; Zubkov, Fedor I.; Mahmudov, Kamran T.; Pombeiro, Armando J. L.; CrystEngComm 22 (2020) 628–633; doi:10.1039/C9CE01744E

data_7239646
_publ_section_title
;
 Role of substituents on resonance assisted hydrogen bonding vs.
 intermolecular hydrogen bonding
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              628
_journal_page_last               633
_journal_paper_doi               10.1039/C9CE01744E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C16 H23 N3 O2'
_chemical_formula_sum            'C16 H23 N3 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    3803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.30
_cell_volume                     1607.47(19)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -29
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0744P)^2^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2534
_reflns_number_total             3376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01744e2.cif
_cod_data_source_block           lik1_a
_cod_depositor_comments
;Adding full bibliography for 7239646--7239650.cif.

 Adding full bibliography for 7239646--7239650.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239646
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_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              39003