Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous solubility
Allan, Pamela; Arlin, Jean-Baptiste; Kennedy, Alan R.; Walls, Aiden; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229617018265

data_2020893
_publ_section_title
;
 Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous
 solubility
;
_journal_coeditor_code           EG3233
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018265
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ba0.27 Sr0.73 (C7 H5 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H14 Ba0.27 O8 Sr0.73'
_chemical_formula_sum            'C14 H14 Ba0.27 O8 Sr0.73'
_chemical_formula_weight         411.35
_chemical_name_systematic
<i>catena</i>-Poly[[diaquabarium(II)/strontium(II)]-bis(\m~2~-2-hydroxybenzoato)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8381(7)
_cell_length_b                   11.4349(5)
_cell_length_c                   7.9433(3)
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8304
_cell_measurement_theta_min      3.3221
_cell_volume                     1529.04(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10452
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.329
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       'cut prism '
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0132P)^2^+1.6161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                1685
_reflns_number_total             1754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3233sup1.cif
_cod_data_source_block           SrBa
_cod_database_code               2020893
_shelx_hkl_checksum              7505
_shelx_res_checksum              4983
_cod_database_fobs_code 2020893