Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts
Mohamed, Sharmarke; Karothu, Durga Prasad; Naumov, Panče; Acta Crystallographica Section B 72 (2016) 551–561; doi:10.1107/S2052520616006326

data_2107631
_publ_section_title
;
 Using crystal structure prediction to rationalize the hydration
 propensities of substituted adamantane hydrochloride salts
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              551
_journal_page_last               561
_journal_paper_doi               10.1107/S2052520616006326
_journal_volume                  72
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C11 H20 Cl N'
_chemical_formula_weight         201.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   6.6114(3)
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_cell_length_c                   24.6057(12)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+5.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5475
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gp5081sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2107630--2107631.cif.'
_cod_database_code               2107631
_cod_database_fobs_code          2107631
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              6862
_shelx_hkl_checksum              2420