#------------------------------------------------------------------------------
#$Date: 2020-06-16 04:24:09 +0300 (Tue, 16 Jun 2020) $
#$Revision: 253165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240725.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_7240725
loop_
_publ_author_name
'Malaspina, Lorraine Andrade'
'Hoser, Anna A.'
'Edwards, Alison'
'Woinska, Magdalena'
'Turner, Michael J.'
'Price, Jason R.'
'Sugimoto, Kunihisa'
'Nishibori, Eiji'
'Burgi, Hans-Beat'
'Jayatilaka, Dylan'
'Grabowsky, Simon'
_publ_section_title
;
 Hydrogen atoms in bridging positions from quantum crystallographic
 refinements: Influence of hydrogen atom displacement parameters on
 geometry and electron density
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00378F
_journal_year                    2020
_chemical_formula_moiety         'C4 H3 O4, Na, 3(H2 O)'
_chemical_formula_sum            'C4 H9 Na O7'
_chemical_formula_weight         192.1019
_chemical_name_common            'Sodium hydrogen maleate trihydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-02T13:25:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.935(7)
_cell_angle_beta                 91.490(6)
_cell_angle_gamma                99.823(7)
_cell_formula_units_Z            2
_cell_length_a                   5.9224(4)
_cell_length_b                   6.2512(3)
_cell_length_c                   11.2141(7)
_cell_measurement_reflns_used    28744
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      0.93
_cell_measurement_wavelength     0.3531
_cell_volume                     396.07(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_structure_refinement
'Tonto 18.12.17 github v. 2b3dd9c (Capelli, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      15(2)
_diffrn_detector                 'SPring-8 BL02B1 Curved Imaging Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'quarter Χ-circle diffractometer'
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_UB_11      -0.165287
_diffrn_orient_matrix_UB_12      -0.041103
_diffrn_orient_matrix_UB_13      -0.031242
_diffrn_orient_matrix_UB_21      -0.014255
_diffrn_orient_matrix_UB_22      -0.141509
_diffrn_orient_matrix_UB_23      0.028175
_diffrn_orient_matrix_UB_31      -0.044575
_diffrn_orient_matrix_UB_32      0.079906
_diffrn_orient_matrix_UB_33      0.081935
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3531
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70649
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        12.231
_diffrn_reflns_theta_max         26.191
_diffrn_reflns_theta_min         0.932
_diffrn_source                   SPring-8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.3431
_refine_diff_density_min         -0.4738
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.8153
_refine_ls_goodness_of_fit_gt    3.8153
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     136
_refine_ls_number_reflns         11037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.0096
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0194
_refine_ls_wR_factor_gt          0.0194
_reflns_Friedel_coverage         0
_reflns_number_gt                11038
_reflns_number_total             12183
_reflns_threshold_expression     'F>0 & F/u(F)>4.0 & |F_calc|>10^-3'
_cod_data_source_file            d0ce00378f2.cif
_cod_data_source_block           Na_HAR_neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7240725
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.996
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02
loop_
_symmetry_equiv_pos_as_xyz
'+x, +y, +z'
'-x, -y, -z'
loop_
_atom_site_label
_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_disorder_group
Na1 0.753573(12) 0.537638(12) 0.428102(6) 0.00683(2) Uani 1 0
C2 0.71443(2) 0.28279(3) 0.077880(13) 0.00712(4) Uani 1 0
C3 0.66008(2) 0.23403(3) -0.044091(13) 0.00712(4) Uani 1 0
C4 0.80849(2) 0.19096(2) -0.150441(12) 0.00587(4) Uani 1 0
O4 0.710640(19) 0.14350(2) -0.256200(10) 0.00776(4) Uani 1 0
O2 1.023469(18) 0.20434(2) -0.131196(10) 0.00743(4) Uani 1 0
O1 1.125306(18) 0.28599(2) 0.089692(10) 0.00757(4) Uani 1 0
O3 0.94773(2) 0.36149(2) 0.260903(10) 0.00795(4) Uani 1 0
O6 0.37262(2) 0.32878(2) 0.369737(11) 0.00843(4) Uani 1 0
O7 0.85552(2) 0.25050(2) 0.515454(11) 0.00825(4) Uani 1 0
O5 0.72349(2) 0.83942(2) 0.338756(11) 0.00809(4) Uani 1 0
C1 0.94037(2) 0.31164(2) 0.147714(12) 0.00592(4) Uani 1 0
H3 0.4825(6) 0.2239(7) -0.0732(3) 0.02263232 Uani 1 0
H2 0.5760(6) 0.3087(7) 0.1399(3) 0.02150602 Uani 1 0
H6 0.2441(8) 0.3607(8) 0.3274(4) 0.02315575 Uani 1 0
H7 0.3596(9) 0.1674(7) 0.3381(5) 0.0247466 Uani 1 0
H9 0.8161(9) 0.2179(8) 0.5930(4) 0.0231818 Uani 1 0
H8 0.8217(9) 0.1067(8) 0.4547(4) 0.0219293 Uani 1 0
H4 0.5713(8) 0.8395(8) 0.3029(4) 0.0209782 Uani 1 0
H5 0.8255(8) 0.8343(8) 0.2729(4) 0.021659 Uani 1 0
H1 1.0846(9) 0.2465(9) -0.0102(5) 0.0173841 Uani 1 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0 0 'Hirshfeld partitioning of a quantum chemical wavefunction.'
H H 0 0 'Hirshfeld partitioning of a quantum chemical wavefunction.'
Na Na 0 0 'Hirshfeld partitioning of a quantum chemical wavefunction.'
O O 0 0 'Hirshfeld partitioning of a quantum chemical wavefunction.'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na1 O3 C1 141.722(10) . . . yes
Na1 O6 H6 131.2(3) . . . yes
Na1 O6 H7 116.1(3) . . . yes
Na1 O7 H9 128.6(3) . . . yes
Na1 O7 H8 109.8(3) . . . yes
Na1 O5 H4 115.9(3) . . . yes
Na1 O5 H5 108.3(3) . . . yes
O3 Na1 O6 99.662(5) . . . yes
O3 Na1 O7 82.403(5) . . . yes
O3 Na1 O5 92.042(5) . . . yes
O6 Na1 O7 91.234(5) . . . yes
O6 Na1 O5 98.094(5) . . . yes
O7 Na1 O5 169.848(5) . . . yes
O4 C4 O2 122.901(14) . . . yes
O1 C1 O3 120.918(12) . . . yes
O4 C4 C3 116.927(12) . . . yes
O2 C4 C3 120.171(12) . . . yes
O1 C1 C2 120.557(12) . . . yes
O3 C1 C2 118.524(13) . . . yes
C1 O1 H1 110.0(3) . . . yes
C2 C3 C4 130.360(13) . . . yes
C3 C2 C1 130.540(13) . . . yes
C2 C3 H3 117.1(2) . . . yes
C3 C2 H2 117.84(19) . . . yes
C4 C3 H3 112.6(2) . . . yes
C1 C2 H2 111.62(19) . . . yes
H6 O6 H7 102.9(4) . . . yes
H9 O7 H8 105.4(4) . . . yes
H4 O5 H5 106.5(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O3 2.36645(14) . . yes
Na1 O6 2.39367(13) . . yes
Na1 O7 2.39412(14) . . yes
Na1 O5 2.36863(14) . . yes
O4 C4 1.25162(16) . . yes
O2 C4 1.27092(17) . . yes
O1 C1 1.30210(18) . . yes
O3 C1 1.22969(17) . . yes
O1 H1 1.099(5) . . yes
O6 H6 0.961(4) . . yes
O6 H7 0.974(4) . . yes
O7 H9 0.966(4) . . yes
O7 H8 0.974(4) . . yes
O5 H4 0.978(4) . . yes
O5 H5 0.964(4) . . yes
C2 C3 1.34544(19) . . yes
C2 C1 1.49378(19) . . yes
C3 C4 1.4993(2) . . yes
C2 H2 1.097(4) . . yes
C3 H3 1.080(3) . . yes
