The methanol sesquisolvate of sodium naproxen
Kriegner, Helene; Weil, Matthias; Jones, Matthew J.; Acta Crystallographica Section E 74 (2018) 1624–1627; doi:10.1107/S2056989018014652

data_2242684
_publ_section_title
;
 The methanol sesquisolvate of sodium naproxen
;
_journal_coeditor_code           RZ5244
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1624
_journal_page_last               1627
_journal_paper_doi               10.1107/S2056989018014652
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          'Na +, C14 H13 O3 -, 1.5C1 H4 O1'
_chemical_formula_moiety         'Na +, C14 H13 O3 -, 1.5C1 H4 O1'
_chemical_formula_sum            'C15.5 H19 Na O4.5'
_chemical_formula_weight         300.295
_chemical_name_systematic
;
Sodium (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoate methanol
sesquisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 95.7559(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6776(9)
_cell_length_b                   7.9675(6)
_cell_length_c                   15.1932(11)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.988
_cell_measurement_theta_min      2.506
_cell_volume                     1526.91(19)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008), ATOMS (Dowty, 2006) and XP
in SHELXTL
(Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32667
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.023
_diffrn_reflns_theta_min         2.204
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4468 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11521
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.2474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                10262
_reflns_number_total             11521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5244sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15.5 H19 Na1 O4.5'
_cod_database_code               2242684
_shelx_hkl_checksum              52965
_shelx_res_checksum              78033
_cod_database_fobs_code 2242684