Polytypism in desvenlafaxine succinate monohydrate
Duggirala, Naga Kiran; Kanniah, Sundara Lakshmi; Muppidi, Vamsee Krishna; Thaimattam, Ram; Devarakonda, Surya; CrystEngComm 11 (2009) 989–; doi:10.1039/b821274k

data_7200756
_publ_section_title
;
 Polytypism in desvenlafaxine succinate monohydrate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              989
_journal_paper_doi               10.1039/b821274k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C16 H26 N O2, C4 H5 O4, H2 O '
_chemical_formula_sum            'C20 H33 N O7'
_chemical_formula_weight         399.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                83.307(17)
_cell_angle_beta                 88.561(19)
_cell_angle_gamma                89.15(2)
_cell_formula_units_Z            2
_cell_length_a                   6.539(6)
_cell_length_b                   9.325(9)
_cell_length_c                   17.317(17)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.2
_cell_volume                     1048.3(17)
_computing_cell_refinement       CrystalClear'
_computing_data_collection       CrystalClear'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
;
Warren L. DeLano "The PyMOL Molecular Graphics System."
DeLano Scientific LLC, San Carlos, CA, USA. http://www.pymol.org
;
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                1382
_reflns_number_total             3551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821274k.txt
_cod_data_source_block           k4final
_cod_original_cell_volume        1048.3(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200756