The crucial role of water in shaping low-barrier hydrogen bonds.
Ruggiero, Michael T.; Korter, Timothy M.; Physical chemistry chemical physics : PCCP 18 (2016) 5521–5528; doi:10.1039/c5cp07760e

data_7224091
_publ_section_title
;
 The crucial role of water in shaping low-barrier hydrogen bonds.
;
_journal_issue                   7
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              5521
_journal_page_last               5528
_journal_paper_doi               10.1039/c5cp07760e
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         Mn(H2O)4(C4O4H3)2
_chemical_formula_sum            'C8 H14 Mn O12'
_chemical_formula_weight         357.13
_chemical_name_common            'manganese maleate tetrahydrate'
_chemical_name_systematic
'Tetra-aqua-bis(hydrogen maleato)-manganese(ii)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.765(2)
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_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14510
_diffrn_reflns_point_group_measured_fraction_full 0.909
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.204
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0185
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.1699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1012
_reflns_number_total             1075
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7224087--7224091.cif.'
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_shelx_res_checksum              41203