#------------------------------------------------------------------------------
#$Date: 2022-11-10 12:24:15 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106061.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_8106061
loop_
_publ_author_name
'Nie, Cong-Kui'
'Zhao, Dan'
'Tian, Ye'
_publ_section_title
;
 Crystal structure of poly[aqua-(μ5-2,5-dicarboxybenzoato-κ5
 O:O:O′:O′′:O′′′)sodium(I)],
 C9H7NaO7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_page_last               104
_journal_paper_doi               10.1515/ncrs-2017-0191
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C9 H7 Na O7'
_chemical_formula_weight         250.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                87.4660(10)
_cell_angle_beta                 83.0030(10)
_cell_angle_gamma                66.6900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0533(7)
_cell_length_b                   7.1238(7)
_cell_length_c                   10.5664(10)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.47
_cell_volume                     483.95(8)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'SMART Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.942
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0361
_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)+(0.0395P)²+0.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1840
_reflns_number_total             2386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0191_suppl.cif
_cod_data_source_block           C9H7NaO7
_cod_database_code               8106061
_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.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.991
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.77734(10) 0.18226(10) 0.08591(6) 0.02528(19) Uani 1 1 d . . . . .
C1 C 0.1876(2) 0.3076(2) 0.72296(14) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.3887(2) 0.2866(2) 0.74057(14) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.5357(2) 0.2566(2) 0.63487(14) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.6702 0.2402 0.6457 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4824(2) 0.2510(2) 0.51276(14) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.2830(3) 0.2730(3) 0.49619(15) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.2479 0.2690 0.4146 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1357(3) 0.3011(3) 0.60092(15) 0.0225(3) Uani 1 1 d . . . . .
H6 H 0.0019 0.3155 0.5896 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0304(2) 0.3248(2) 0.83580(14) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.4412(2) 0.3097(2) 0.87183(14) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.6376(3) 0.2184(2) 0.39754(15) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.05394(18) 0.18875(17) 0.91401(10) 0.0246(3) Uani 1 1 d . . . . .
O2 O -0.13675(18) 0.49567(18) 0.83874(11) 0.0262(3) Uani 1 1 d . . . . .
H2 H -0.2316 0.5136 0.9098 0.031 Uiso 1 1 d R U . . .
O3 O 0.59436(19) 0.2156(2) 0.29020(11) 0.0327(3) Uani 1 1 d . . . . .
O4 O 0.82419(19) 0.1925(2) 0.42435(11) 0.0320(3) Uani 1 1 d . . . . .
H4 H 0.9211 0.1682 0.3553 0.038 Uiso 1 1 d R U . . .
O5 O 0.30587(18) 0.45865(17) 0.93593(10) 0.0250(3) Uani 1 1 d . . . . .
O6 O 0.60837(18) 0.18840(19) 0.90681(11) 0.0301(3) Uani 1 1 d . . . . .
O7 O 1.07454(19) 0.13720(18) 0.21125(11) 0.0288(3) Uani 1 1 d . . . . .
H7B H 1.1907 0.0307 0.1810 0.035 Uiso 1 1 d R U . . .
H7A H 1.1082 0.2439 0.1907 0.035 Uiso 1 1 d R U . . .
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'
Na Na 0.0362 0.0249 '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
O6 Na1 O3 119.40(5) 1_554 .
O6 Na1 O5 90.15(5) 1_554 2_666
O3 Na1 O5 93.79(5) . 2_666
O6 Na1 O1 93.23(5) 1_554 2_656
O3 Na1 O1 96.43(5) . 2_656
O5 Na1 O1 165.92(5) 2_666 2_656
O6 Na1 O1 80.89(5) 1_554 1_654
O3 Na1 O1 158.53(5) . 1_654
O5 Na1 O1 78.24(4) 2_666 1_654
O1 Na1 O1 88.79(4) 2_656 1_654
O6 Na1 O7 157.80(5) 1_554 .
O3 Na1 O7 82.58(4) . .
O5 Na1 O7 91.53(5) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O6 2.3462(13) 1_554
Na1 O3 2.3464(13) .
Na1 O5 2.3946(13) 2_666
Na1 O1 2.4315(13) 2_656
Na1 O1 2.5116(13) 1_654
Na1 O7 2.5214(14) .
C1 C6 1.390(2) .
C1 C2 1.401(2) .
C1 C7 1.500(2) .
C2 C3 1.390(2) .
C2 C8 1.510(2) .
C3 C4 1.394(2) .
C4 C5 1.384(2) .
C4 C9 1.494(2) .
C5 C6 1.385(2) .
C7 O1 1.2187(18) .
C7 O2 1.3156(19) .
C8 O6 1.2429(19) .
C8 O5 1.2652(18) .
C9 O3 1.2129(19) .
C9 O4 1.319(2) .
