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_7230615
_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 Cl N O2 S'
_chemical_formula_sum            'C18 H24 Cl N O2 S'
_chemical_formula_weight         353.89
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_symmetry_space_group_name_Hall  '-P 2ybc'
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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                 105.723(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   11.2824(3)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.32
_cell_volume                     1745.75(8)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.841
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_exptl_absorpt_coefficient_mu    0.347
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALE3
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_exptl_crystal_description       ' prism'
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0912
_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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