Carvedilol dihydrogen phosphate propan-2-ol solvate from powder diffraction data
Chernyshev, Vladimir V.; Kukushkin, Sergei Yu.; Velikodny, Yurii A.; Acta Crystallographica Section E 66 (2010) o613–; doi:10.1107/S1600536810005349

data_2225411
_publ_section_title
;
 Carvedilol dihydrogen phosphate propan-2-ol solvate from powder
 diffraction data
;
_journal_coeditor_code           YA2118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o613
_journal_paper_doi               10.1107/S1600536810005349
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H27 N2 O4 + , H2 P O4 - , C3 H8 O'
_chemical_formula_moiety         'C24 H27 N2 O4 + , H2 P O4 - , C3 H8 O'
_chemical_formula_sum            'C27 H37 N2 O9 P'
_chemical_formula_weight         564.56
_chemical_name_common
;
Carvedilol dihydrogen phosphate isopropanol solvate
;
_chemical_name_systematic
;
3-(9<i>H</i>-carbazol-4-yloxy)-2-hydroxy-N-[2-(2-
methoxyphenoxy)ethyl]propan-1-aminium dihydrogen phosphate propan-2-ol
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           manual
_cell_angle_alpha                95.404(15)
_cell_angle_beta                 94.635(16)
_cell_angle_gamma                71.247(14)
_cell_formula_units_Z            2
_cell_length_a                   11.5516(11)
_cell_length_b                   16.6523(19)
_cell_length_c                   7.8643(8)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.75
_cell_measurement_theta_min      2.804
_cell_volume                     1424.1(3)
_computing_cell_refinement       '<i>MRIA</i> (Zlokazov & Chernyshev, 1992)'
_computing_data_collection
;
<i>G670 Imaging Plate Guinier Camera Software</i> (Huber, 2002)
;
_computing_data_reduction
;
<i>G670 Imaging Plate Guinier Camera Software</i> (Huber, 2002)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_refinement  '<i>MRIA</i> (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution
'simulated annealing (Zhukov <i>et al.</i>,  2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'G670 Guinier camera imaging plate'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_pd_block_diffractogram_id       Isoprop_pattern
_pd_char_colour                  'light grey'
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        85.00
_pd_meas_2theta_range_min        3.50
_pd_meas_number_of_points        8151
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        85.00
_pd_proc_2theta_range_min        3.50
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
March-Dollase (Dollase, 1986); direction of preferred orientation 001,
texture parameter <i>r</i> = 0.978(4).
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0199
_pd_proc_ls_prof_wR_expected     0.0123
_pd_proc_ls_prof_wR_factor       0.0261
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.1250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     183
_refine_ls_number_restraints     134
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ya2118.cif
_cod_data_source_block           I
_cod_database_code               2225411