Crystallization and Solid-State Characterization of the Hemihydrate of Albuterol Hemisulfate
Bis, Joanna A.; Boyle, Paul D.; Carino, Stephen A. R.; Igo, David H.; Katrincic, Lee M.; Crystal Growth & Design 14 (2014) 775–; doi:10.1021/cg4016405

data_4509884
_publ_section_title
;
 Crystallization and Solid-State Characterization of the Hemihydrate of
 Albuterol Hemisulfate
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              775
_journal_paper_doi               10.1021/cg4016405
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C26 H46 N2 O11 S'
_chemical_formula_weight         594.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.739(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.497(5)
_cell_length_b                   17.021(6)
_cell_length_c                   12.332(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.29
_cell_volume                     2955.9(18)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa Axis Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.765
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4592
_reflns_number_total             7506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg4016405_si_001.cif
_cod_data_source_block           x12090
_cod_original_cell_volume        2955.9(17)
_cod_database_code               4509884
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-3
_shelx_res_checksum              79592
_shelx_hkl_checksum              74110