Isomorphism, Disorder, and Hydration in the Crystal Structures of Racemic and Single-Enantiomer Carvedilol Phosphate
Vogt, Frederick G.; Copley, Royston C. B.; Mueller, Ronald L.; Spoors, Grant P.; Cacchio, Thomas N.; Carlton, Robert A.; Katrincic, Lee M.; Kennady, James M.; Parsons, Simon; Chetina, Olga V.; Crystal Growth & Design 10 (2010) 2713–; doi:10.1021/cg100209v

data_4501667
_publ_section_title
;
 Isomorphism, Disorder, and Hydration in the Crystal Structures of Racemic
 and Single-Enantiomer Carvedilol Phosphate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2713
_journal_paper_doi               10.1021/cg100209v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C24 H27 N2 O4 +, H2 O4 P -, 0.5 H2 O'
_chemical_formula_sum            'C24 H30 N2 O8.5 P'
_chemical_formula_weight         513.47
_chemical_name_systematic
;
 1-(9H-Carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]-
 2-propanol, phosphoric acid salt, hemihydrate [ratio 1:1:0.5(H2O)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6220(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6624(7)
_cell_length_b                   12.2211(3)
_cell_length_c                   16.3184(4)
_cell_measurement_temperature    90(2)
_cell_volume                     5067.7(2)
_computing_cell_refinement       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_collection       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_reduction        'SAINT+ V6.45A [NT] (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_publication_material  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 UNIX (Bruker, 2001)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker AXS SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_collimation    '0.8 mm double-pinhole'
_diffrn_radiation_monochromator  'graphite - parallel geometry'
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5075
_diffrn_reflns_theta_full        73.14
_diffrn_reflns_theta_max         73.14
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3203
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                4204
_reflns_number_total             5075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100209v_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H30 N2 O8.50 P'
_cod_database_code               4501667