Structural and energetic aspects of adamantane and memantine derivatives of sulfonamide molecular crystals: experimental and theoretical characterisation
Voronin, Alexander P.; Volkova, Tatiana V.; Ilyukhin, Andrey B.; Trofimova, Tatiana P.; Perlovich, German L.; CrystEngComm 20 (2018) 3476–; doi:10.1039/C8CE00426A

data_7230618
_publ_section_title
;
 Structural and energetic aspects of adamantane and memantine derivatives
 of sulfonamide molecular crystals: experimental and theoretical
 characterisation
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3476
_journal_paper_doi               10.1039/C8CE00426A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C18 H24 N2 O4 S'
_chemical_formula_sum            'C18 H24 N2 O4 S'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2017-12-09 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5834(3)
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_cell_length_c                   11.6137(3)
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_cell_measurement_temperature    120(2)
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_cell_volume                     1786.66(9)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21605
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.28
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
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_reflns_Friedel_coverage         0
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7230615--7230621.cif.'
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_cod_database_code               7230618
_shelx_res_checksum              7265