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_7241617
_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            'C12 H16 Cl N O7'
_chemical_formula_weight         321.71
_chemical_melting_point          431.52
_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                80.82(3)
_cell_angle_beta                 77.59(3)
_cell_angle_gamma                88.31(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0962(14)
_cell_length_b                   9.6510(19)
_cell_length_c                   11.031(2)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.352
_cell_measurement_theta_min      1.914
_cell_volume                     728.4(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       chunk
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0612P)^2^+0.1429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2515
_reflns_number_total             3633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01522a2.cif
_cod_data_source_block           bax-oxa-w
_cod_depositor_comments
'Adding full bibliography for 7241617--7241623.cif.'
_cod_database_code               7241617
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              60656