Metoprolol: solid forms of a top selling antihypertensive
Ciciliati, Mariani A.; Eusébio, M. Ermelinda S.; Silva, Manuela Ramos; Cavalheiro, Éder T. G.; Castro, Ricardo A. E.; CrystEngComm 21 (2019) 4319–; doi:10.1039/C9CE00700H

data_7234921
_publ_section_title
;
 Metoprolol: solid forms of a top selling antihypertensive
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4319
_journal_paper_doi               10.1039/C9CE00700H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C21 H30 N2 O5'
_chemical_formula_weight         390.47
_chemical_name_systematic
; 
 2-hydroxy-N-isopropyl-3-(4-(2-methoxyethyl)phenoxy)propan-1-aminium nicotinate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-01 deposited with the CCDC.	2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.244(5)
_cell_angle_beta                 96.622(4)
_cell_angle_gamma                99.623(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1740(17)
_cell_length_b                   9.264(2)
_cell_length_c                   14.884(3)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.26
_cell_volume                     1088.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                1811
_reflns_number_total             4231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ce00700h2.cif
_cod_data_source_block           metnic
_cod_original_cell_volume        1088.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234921