Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
Pereira, Bruno G.; Fonte-Boa, Fabio D.; Resende, Jackson A. L. C.; Pinheiro, Carlos B.; Fernandes, Nelson G.; Yoshida, Maria I.; Vianna-Soares, Cristina D.; Crystal Growth & Design 7 (2007) 2016–2023; doi:10.1021/cg0704495

data_4511304
_publ_section_title
;
 Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2016
_journal_page_last               2023
_journal_paper_doi               10.1021/cg0704495
_journal_volume                  7
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C15 H14 N4 O), H2 O'
_chemical_formula_sum            'C15 H15 N4 O1.5'
_chemical_formula_weight         275.31
_chemical_name_systematic        'nevirapine hemihydrate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-05-10T10:30:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.036(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8541(3)
_cell_length_b                   32.115(5)
_cell_length_c                   10.0644(11)
_cell_measurement_reflns_used    15701
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      5.11
_cell_measurement_wavelength     0.71073
_cell_volume                     2776.4(5)
_computing_cell_refinement       'DIRAX   (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000.)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       scanning
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15701
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.6205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3042
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4504385
_cod_data_source_file            cg0704495si20070515_041224.cif
_cod_data_source_block           nevhemihydrate
_cod_database_code               4511304