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_2020887
_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          '[Ca0.69 Sr0.31 (C7 H5 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H14 Ca0.69 O8 Sr0.31'
_chemical_formula_sum            'C14 H14 Ca0.69 O8 Sr0.31'
_chemical_formula_weight         364.90
_chemical_name_systematic
<i>catena</i>-Poly[[diaquacalcium(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
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_cell_length_c                   7.7041(7)
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_cell_measurement_theta_min      3.3806
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
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CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
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SHELXL2014 (Sheldrick, 2015)
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SHELXL2014 (Sheldrick, 2015)
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SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      150(2)
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.387
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'cut prism'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     118
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0227P)^2^+0.9652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1576
_reflns_number_total             1656
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           CaSr6040
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