Carvedilol dihydrogen phosphate hemihydrate: a powder study
Chernyshev, Vladimir V.; Machula, Alexandre A.; Kukushkin, Sergei Yu.; Velikodny, Yurii A.; Acta Crystallographica Section E 65 (2009) o2020–o2021; doi:10.1107/S1600536809029353

data_2222802
_publ_section_title
;
 Carvedilol dihydrogen phosphate hemihydrate: a powder study
;
_journal_coeditor_code           LH2866
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2020
_journal_page_last               o2021
_journal_paper_doi               10.1107/S1600536809029353
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H27 N2 O4 +, H2 P O4 -, 0.5H2 O'
_chemical_formula_moiety         'C24 H27 N2 O4 +, H2 P O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C24 H30 N2 O8.5 P'
_chemical_formula_weight         513.47
_chemical_name_common            'Carvedilol dihydrogen phosphate hemihydrate'
_chemical_name_systematic
;
3-(9<i>H</i>-carbazol-4-yloxy)-2-hydroxy-<i>N</i>-[2-(2-
methoxyphenoxy)ethyl]propan-1-aminium dihydrogen phosphate hemihydrate]
;
_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'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 106.662(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.600(2)
_cell_length_b                   12.3767(12)
_cell_length_c                   16.5101(15)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.49
_cell_measurement_theta_min      3.48
_cell_volume                     5207.2(8)
_computing_cell_refinement       'MRIA (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
'MRIA (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution
'simulated annealing (Zhukov <i>et al.</i>,  2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Guinier G670'
_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    1.381
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_pd_block_diffractogram_id       Kukushkin_pattern
_pd_char_colour                  'light grey'
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Department of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        75.00
_pd_meas_2theta_range_min        5.00
_pd_meas_number_of_points        7001
_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        75.00
_pd_proc_2theta_range_min        5.00
_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 100,
texture parameter <i>r</i> = 1.038(5)
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0261
_pd_proc_ls_prof_wR_expected     0.0142
_pd_proc_ls_prof_wR_factor       0.0346
_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         0.57
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.4347
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    27
_refine_ls_number_parameters     157
_refine_ls_number_restraints     125
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lh2866.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               2222802