Multicomponent crystals of baclofen with acids and bases—conformational flexibility and synthon versatility
Malapile, Ramokone Junia; Nyamayaro, Kudzanai; Nassimbeni, Luigi R.; Báthori, Nikoletta B.; CrystEngComm 23 (2021) 91–99; doi:10.1039/D0CE01522A

data_7241622
_publ_section_title
;
 Multicomponent crystals of baclofen with acids and bases---conformational
 flexibility and synthon versatility
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              91
_journal_page_last               99
_journal_paper_doi               10.1039/D0CE01522A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C26 H33 Cl2 N3 O5'
_chemical_formula_weight         538.45
_chemical_melting_point          387.67
_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   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                88.49(3)
_cell_angle_beta                 86.58(3)
_cell_angle_gamma                77.10(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.150(2)
_cell_length_c                   19.491(4)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      1.720
_cell_volume                     1365.8(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27666
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       chunk
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6768
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_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0413P)^2^+0.3018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             6768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01522a2.cif
_cod_data_source_block           bac-4pic-w
_cod_depositor_comments
'Adding full bibliography for 7241617--7241623.cif.'
_cod_database_code               7241622
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              9597