Lithium and sodium 3-(3,4-di-hydroxy-phen-yl)propenoate hydrate.
Bieler, Irén; Wagner, Christoph; Merzweiler, Kurt; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 401–407; doi:10.1107/S2056989024002494

data_2023067
_publ_section_title
;
 Lithium and sodium 3-(3,4-di-hydroxy-phen-yl)propenoate hydrate.
;
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S2056989024002494
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Li (C9 H7 O4) (H2 O)]'
_chemical_formula_moiety         'C9 H9 Li O5'
_chemical_formula_sum            'C9 H9 Li O5'
_chemical_formula_weight         204.10
_chemical_name_systematic
;
Poly[aqua[\m-3-(3,4-dihydroxyphenyl)propenoato]lithium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   4.8511(5)
_cell_length_c                   22.587(4)
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    220
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.45
_cell_volume                     900.2(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
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_computing_data_reduction
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X-AREA (Stoe & Cie, 2016)
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_computing_molecular_graphics
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DIAMOND (Brandenburg & Putz, 2019)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.109
_diffrn_reflns_theta_min         2.511
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.46
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0470P)^2^+0.0259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                1314
_reflns_number_total             1735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5710.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2023067--2023068.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023067
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              63391
_shelx_res_checksum              21765