#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:00:19 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177935 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224089.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_7224089
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         Co(H2O)4(C4O4H3)2
_chemical_formula_sum            'C8 H14 Co O12'
_chemical_formula_weight         361.12
_chemical_name_common            'cobalt maleate tetrahydrate'
_chemical_name_systematic        'Tetra-aqua-bis(hydrogen maleato)-cobalt(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                108.809(2)
_cell_angle_beta                 105.003(2)
_cell_angle_gamma                92.409(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1742(3)
_cell_length_b                   7.2742(4)
_cell_length_c                   9.2053(5)
_cell_measurement_temperature    90(2)
_cell_volume                     313.79(3)
_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 0.983
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.633
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       block
_exptl_crystal_F_000             185
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.7476
_exptl_transmission_factor_min   0.6994
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+0.0398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4888
_reflns_number_total             5537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cp07760e4.cif
_cod_data_source_block           CoMT
_cod_depositor_comments
'Adding full bibliography for 7224087--7224091.cif.'
_cod_database_code               7224089
_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
Co01 Co 0.5000 0.5000 1.0000 0.00851(2) Uani 1 2 d S P
O002 O 0.17818(9) 0.63439(6) 0.89772(5) 0.01171(6) Uani 1 1 d . .
O003 O 0.74730(9) 0.75861(6) 1.07512(5) 0.01276(7) Uani 1 1 d . .
O004 O 0.64212(9) 0.43911(6) 0.79495(5) 0.01186(6) Uani 1 1 d . .
O005 O 0.15729(10) 0.03710(8) 0.33240(6) 0.01689(8) Uani 1 1 d . .
O006 O 0.29579(10) 0.22438(8) 0.61678(6) 0.01641(8) Uani 1 1 d . .
O007 O 0.29912(11) 0.02123(7) 0.12209(5) 0.01560(7) Uani 1 1 d . .
C008 C 0.33166(11) 0.08760(8) 0.26820(6) 0.01109(7) Uani 1 1 d . .
C009 C 0.52345(10) 0.32694(8) 0.65430(6) 0.01001(7) Uani 1 1 d . .
C00A C 0.66460(11) 0.32137(8) 0.53052(7) 0.01183(8) Uani 1 1 d . .
C00B C 0.58296(11) 0.22520(8) 0.37125(6) 0.01212(8) Uani 1 1 d . .
H1 H 0.177(3) 0.737(2) 0.9600(19) 0.030(3) Uiso 1 1 d . .
H2 H 0.029(3) 0.579(2) 0.8753(17) 0.025(3) Uiso 1 1 d . .
H3 H 0.824(4) 0.818(3) 1.164(2) 0.042(4) Uiso 1 1 d . .
H4 H 0.717(3) 0.831(2) 1.0243(19) 0.033(4) Uiso 1 1 d . .
H5 H 0.833(3) 0.404(2) 0.5742(17) 0.026(3) Uiso 1 1 d . .
H6 H 0.700(3) 0.2441(18) 0.3128(15) 0.017(3) Uiso 1 1 d . .
H7 H 0.215(5) 0.111(3) 0.456(3) 0.076(7) 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'
Co Co 0.3494 0.9721 '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'
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 Co01 O003 180.0 . 2_667
O003 Co01 O004 83.294(18) . .
O003 Co01 O004 96.707(18) 2_667 .
O003 Co01 O004 96.706(18) . 2_667
O003 Co01 O004 83.294(18) 2_667 2_667
O004 Co01 O004 180.000(10) . 2_667
O003 Co01 O002 88.688(19) . .
O003 Co01 O002 91.312(19) 2_667 .
O004 Co01 O002 91.464(18) . .
O004 Co01 O002 88.536(17) 2_667 .
O003 Co01 O002 91.311(19) . 2_667
O003 Co01 O002 88.688(19) 2_667 2_667
O004 Co01 O002 88.536(17) . 2_667
O004 Co01 O002 91.464(18) 2_667 2_667
O002 Co01 O002 180.0 . 2_667
Co01 O002 H1 108.9(12) . .
Co01 O002 H2 116.2(10) . .
H1 O002 H2 104.2(15) . .
Co01 O003 H3 124.5(13) . .
Co01 O003 H4 119.2(11) . .
H3 O003 H4 110.2(16) . .
C009 O004 Co01 127.66(4) . .
C008 O005 H7 110.9(13) . .
C009 O006 H7 111.0(10) . .
O007 C008 O005 121.65(5) . .
O007 C008 C00B 118.06(5) . .
O005 C008 C00B 120.27(5) . .
O004 C009 O006 122.87(5) . .
O004 C009 C00A 116.19(5) . .
O006 C009 C00A 120.94(5) . .
C00B C00A C009 129.78(5) . .
C00B C00A H5 117.6(9) . .
C009 C00A H5 112.6(9) . .
C00A C00B C008 130.28(5) . .
C00A C00B H6 116.8(8) . .
C008 C00B H6 112.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O003 2.0384(4) .
Co01 O003 2.0384(4) 2_667
Co01 O004 2.1229(4) .
Co01 O004 2.1229(4) 2_667
Co01 O002 2.1292(4) .
Co01 O002 2.1292(4) 2_667
O002 H1 0.780(16) .
O002 H2 0.798(15) .
O003 H3 0.775(18) .
O003 H4 0.807(16) .
O004 C009 1.2587(7) .
O005 C008 1.2986(7) .
O005 H7 1.05(2) .
O006 C009 1.2699(7) .
O006 H7 1.38(2) .
O007 C008 1.2359(7) .
C008 C00B 1.4941(8) .
C009 C00A 1.4956(7) .
C00A C00B 1.3456(8) .
C00A H5 0.950(15) .
C00B H6 0.942(13) .
