#------------------------------------------------------------------------------
#$Date: 2016-03-05 13:00:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177935 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7224087
loop_
_publ_author_name
'Ruggiero, Michael T.'
'Korter, Timothy M.'
_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         Zn(H2O)4(C4O4H3)2
_chemical_formula_sum            'C8 H14 O12 Zn'
_chemical_formula_weight         367.56
_chemical_name_common            'zinc maleate tetrahydrate'
_chemical_name_systematic        'Tetra-aqua-bis(hydrogen maleato)-zinc(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                108.304(2)
_cell_angle_beta                 105.213(2)
_cell_angle_gamma                92.434(2)
_cell_formula_units_Z            1
_cell_length_a                   5.1749(2)
_cell_length_b                   7.2736(3)
_cell_length_c                   9.1901(4)
_cell_measurement_temperature    90(2)
_cell_volume                     313.95(2)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.471
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7482
_exptl_transmission_factor_min   0.6641
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0260
_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/[σ²(Fo²)+(0.0353P)²+0.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3997
_reflns_number_total             4197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cp07760e4.cif
_cod_data_source_block           ZnMT
_cod_depositor_comments
'Adding full bibliography for 7224087--7224091.cif.'
_cod_database_code               7224087
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Zn01 Zn 0.5000 0.5000 1.0000 0.01019(3) Uani 1 2 d S P
O002 O 0.82089(10) 0.36413(8) 1.10097(6) 0.01213(8) Uani 1 1 d . .
O003 O 0.24869(11) 0.24330(8) 0.92469(6) 0.01317(8) Uani 1 1 d . .
O004 O 0.64524(10) 0.43994(8) 0.79507(6) 0.01256(8) Uani 1 1 d . .
O005 O 0.29916(12) 0.22537(10) 0.61804(7) 0.01735(10) Uani 1 1 d . .
O006 O 0.15844(12) 0.04008(10) 0.33339(7) 0.01798(10) Uani 1 1 d . .
O007 O 0.30331(13) 0.02100(9) 0.12367(7) 0.01662(9) Uani 1 1 d . .
C008 C 0.52645(12) 0.32772(9) 0.65501(7) 0.01047(9) Uani 1 1 d . .
C009 C 0.33433(13) 0.08868(9) 0.26928(8) 0.01166(9) Uani 1 1 d . .
C00A C 0.58515(13) 0.22593(10) 0.37203(8) 0.01280(10) Uani 1 1 d . .
C00B C 0.66666(13) 0.32218(10) 0.53098(8) 0.01257(9) Uani 1 1 d . .
H1 H 0.196(4) 0.185(3) 0.841(2) 0.030(4) Uiso 1 1 d . .
H2 H 0.280(4) 0.167(3) 0.970(2) 0.027(4) Uiso 1 1 d . .
H3 H 0.818(4) 0.262(2) 1.035(2) 0.024(4) Uiso 1 1 d . .
H4 H 0.966(3) 0.419(2) 1.1255(19) 0.020(3) Uiso 1 1 d . .
H5 H 0.223(5) 0.110(4) 0.454(3) 0.062(7) Uiso 1 1 d . .
H6 H 0.696(3) 0.242(2) 0.3139(19) 0.019(3) Uiso 1 1 d . .
H7 H 0.831(3) 0.406(2) 0.576(2) 0.023(4) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O003 Zn01 O003 180.0 2_667 .
O003 Zn01 O002 89.10(2) 2_667 2_667
O003 Zn01 O002 90.90(2) . 2_667
O003 Zn01 O002 90.90(2) 2_667 .
O003 Zn01 O002 89.10(2) . .
O002 Zn01 O002 180.0 2_667 .
O003 Zn01 O004 96.97(2) 2_667 2_667
O003 Zn01 O004 83.03(2) . 2_667
O002 Zn01 O004 87.78(2) 2_667 2_667
O002 Zn01 O004 92.22(2) . 2_667
O003 Zn01 O004 83.03(2) 2_667 .
O003 Zn01 O004 96.97(2) . .
O002 Zn01 O004 92.21(2) 2_667 .
O002 Zn01 O004 87.78(2) . .
O004 Zn01 O004 180.0 2_667 .
Zn01 O002 H3 107.1(13) . .
Zn01 O002 H4 116.7(12) . .
H3 O002 H4 106.3(17) . .
Zn01 O003 H1 122.0(15) . .
Zn01 O003 H2 120.3(13) . .
H1 O003 H2 105.1(19) . .
C008 O004 Zn01 127.20(4) . .
C008 O005 H5 109.6(11) . .
C009 O006 H5 109.1(15) . .
O004 C008 O005 122.92(6) . .
O004 C008 C00B 116.21(6) . .
O005 C008 C00B 120.86(6) . .
O007 C009 O006 121.67(6) . .
O007 C009 C00A 118.10(6) . .
O006 C009 C00A 120.21(6) . .
C00B C00A C009 130.39(6) . .
C00B C00A H6 117.9(10) . .
C009 C00A H6 111.7(10) . .
C00A C00B C008 129.92(6) . .
C00A C00B H7 119.0(10) . .
C008 C00B H7 111.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O003 2.0411(5) 2_667
Zn01 O003 2.0411(5) .
Zn01 O002 2.1217(5) 2_667
Zn01 O002 2.1218(5) .
Zn01 O004 2.1346(5) 2_667
Zn01 O004 2.1346(5) .
O002 H3 0.796(18) .
O002 H4 0.776(16) .
O003 H1 0.724(18) .
O003 H2 0.792(19) .
O004 C008 1.2582(8) .
O005 C008 1.2689(8) .
O005 H5 1.41(3) .
O006 C009 1.2983(9) .
O006 H5 1.02(3) .
O007 C009 1.2352(8) .
C008 C00B 1.4950(9) .
C009 C00A 1.4925(9) .
C00A C00B 1.3458(9) .
C00A H6 0.908(17) .
C00B H7 0.940(17) .
