Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning
Wang, Kunlin; Wang, Chenguang; Mishra, Manish Kumar; Young, Victor G.; Sun, Changquan Calvin; CrystEngComm 23 (2021) 2648–2653; doi:10.1039/D1CE00055A

data_7242491
_publ_section_title
;
 Reversible facile single-crystal-to-single-crystal polymorphic transition
 accompanied by unit cell volume expansion and twinning
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2648
_journal_page_last               2653
_journal_paper_doi               10.1039/D1CE00055A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C17 H22 N O, C6 H7 O7'
_chemical_formula_sum            'C23 H29 N O8'
_chemical_formula_weight         447.47
_chemical_melting_point          424
_chemical_name_common            'Diphenhydramine citrate salt'
_chemical_name_systematic
;
2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
;
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-06-26 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.070(5)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.41
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker-axs APEX-II Platform CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.984
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_diffrn_reflns_theta_max         27.664
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_diffrn_source                   'normal focus'
_exptl_absorpt_coefficient_mu    0.100
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_exptl_absorpt_correction_T_min  0.673073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7158
_reflns_number_total             10156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00055a2.cif
_cod_data_source_block           123Ka
_cod_depositor_comments
'Adding full bibliography for 7242491--7242493.cif.'
_cod_original_cell_volume        2252.0(15)
_cod_database_code               7242491
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              2874
_shelx_hkl_checksum              18086