An insight into carvedilol solid forms: effect of supramolecular interactions on the dissolution profiles
Prado, Livia Deris; Rocha, Helvécio Vinícius Antunes; Resende, Jackson Antônio Lamounier Camargos; Ferreira, Glaucio Braga; de Figuereido Teixeira, Ana Maria Rangel; CrystEngComm 16 (2014) 3168–; doi:10.1039/c3ce42403k

data_7214236
_publ_section_title
;
 An insight into carvedilol solid forms: effect of supramolecular
 interactions on the dissolution profiles
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3168
_journal_paper_doi               10.1039/c3ce42403k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H54 N4 O9'
_chemical_formula_weight         830.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-11-19T16:58:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.477(3)
_cell_length_b                   16.515(3)
_cell_length_c                   19.139(4)
_cell_measurement_reflns_used    36712
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.4869
_cell_measurement_theta_min      1.7849
_cell_volume                     4248.6(15)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0363215638
_diffrn_orient_matrix_UB_12      -0.0191418319
_diffrn_orient_matrix_UB_13      -0.0194207594
_diffrn_orient_matrix_UB_21      0.013428753
_diffrn_orient_matrix_UB_22      0.0381803294
_diffrn_orient_matrix_UB_23      -0.013501862
_diffrn_orient_matrix_UB_31      0.0358799041
_diffrn_orient_matrix_UB_32      0.0051075474
_diffrn_orient_matrix_UB_33      0.0286823579
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79766
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.49a (release 05-10-2009 CrysAlis171 .NET)
        (compiled Oct  5 2009,17:28:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.4678
_exptl_crystal_size_mid          0.3835
_exptl_crystal_size_min          0.3734
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.05
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+1.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                6357
_reflns_number_total             7775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42403k1.cif
_cod_data_source_block           forma_hydrate
_cod_original_cell_volume        4248.5(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7214236