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_7241623
_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            'C18 H18 Cl3 N O5'
_chemical_formula_weight         434.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_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                90
_cell_angle_beta                 106.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.699(3)
_cell_length_b                   8.7459(17)
_cell_length_c                   14.834(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.351
_cell_measurement_theta_min      2.692
_cell_volume                     1957.1(7)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.692
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       chunk
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.359
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.7476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4108
_reflns_number_total             4869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01522a2.cif
_cod_data_source_block           bac-24clpoa
_cod_depositor_comments
'Adding full bibliography for 7241617--7241623.cif.'
_cod_original_cell_volume        1957.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241623
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              78734