#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207550
loop_
_publ_author_name
'Wang, Dan-Dan'
'Zhu, Hong-Jun'
'Song, Guang-Liang'
'Wang, Jin-Tang'
_publ_section_title
;
 Bis(triaquasodium) 2,5-dibenzoylterephthalate tetrahydrate
;
_journal_coeditor_code           HG6257
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2610
_journal_page_last               m2612
_journal_paper_doi               10.1107/S1600536805036597
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Na (H2 O)3]2 (C22 H12 O6), 4H2 O'
_chemical_formula_moiety         '2H6 Na1 O3 +, C22 H12 O6 2-, 4H2 O'
_chemical_formula_sum            'C22 H32 Na2 O16'
_chemical_formula_weight         598.46
_chemical_name_systematic
;
Bis(triaquasodium) 2,5-dibenzoylterephthalate tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.41(3)
_cell_angle_beta                 99.37(3)
_cell_angle_gamma                92.70(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2800(13)
_cell_length_b                   8.6650(17)
_cell_length_c                   13.709(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     706.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius,1989)'
_computing_data_reduction        'XAD4 (Harms,1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3040
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             314.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.15P)²+0.41P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                2262
_reflns_number_total             2775
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6257.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207550
_cod_database_fobs_code          2207550
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Na1 0.0000 0.5000 0.0000 0.0382(4) Uani d S 1 Na
O1 -0.5171(3) -0.1418(2) -0.67510(16) 0.0415(5) Uani d . 1 O
O2 0.1210(4) 0.2032(2) -0.22382(13) 0.0449(6) Uani d . 1 O
O3 -0.0384(3) -0.0402(2) -0.24389(13) 0.0341(5) Uani d . 1 O
O4 0.3072(3) 0.6829(3) 0.10829(17) 0.0406(5) Uani d . 1 O
O5 0.2235(4) 0.2849(2) -0.01223(17) 0.0387(5) Uani d . 1 O
O6 0.2080(4) 0.5343(3) -0.12529(15) 0.0412(5) Uani d . 1 O
OW1 -0.2837(4) -0.0200(3) -0.09183(17) 0.0487(6) Uani d . 1 O
OW2 0.2783(4) -0.1412(3) -0.11810(18) 0.0426(5) Uani d . 1 O
C1 0.0349(4) 0.0687(3) -0.27699(17) 0.0264(5) Uani d . 1 C
C2 0.0202(4) 0.0318(3) -0.39269(16) 0.0224(5) Uani d . 1 C
C3 -0.1521(4) -0.0712(3) -0.45850(17) 0.0244(5) Uani d . 1 C
H3A -0.2539 -0.1196 -0.4309 0.029 Uiso calc R 1 H
C4 -0.1742(4) -0.1028(3) -0.56515(16) 0.0229(5) Uani d . 1 C
C5 -0.3748(4) -0.2048(3) -0.63108(17) 0.0262(5) Uani d . 1 C
C6 -0.3977(4) -0.3771(3) -0.63631(18) 0.0285(5) Uani d . 1 C
C7 -0.2185(5) -0.4575(3) -0.6114(2) 0.0371(6) Uani d . 1 C
H7A -0.0821 -0.4010 -0.5876 0.044 Uiso calc R 1 H
C8 -0.2427(6) -0.6206(4) -0.6220(2) 0.0495(8) Uani d . 1 C
H8A -0.1224 -0.6740 -0.6062 0.059 Uiso calc R 1 H
C9 -0.4474(7) -0.7052(4) -0.6562(3) 0.0558(9) Uani d . 1 C
H9A -0.4637 -0.8151 -0.6634 0.067 Uiso calc R 1 H
C10 -0.6259(6) -0.6260(4) -0.6795(3) 0.0562(9) Uani d . 1 C
H10A -0.7625 -0.6826 -0.7018 0.067 Uiso calc R 1 H
C11 -0.6030(5) -0.4639(4) -0.6697(2) 0.0429(7) Uani d . 1 C
H11A -0.7242 -0.4113 -0.6854 0.051 Uiso calc R 1 H
Na2 0.5000 0.5000 0.0000 0.0391(4) Uani d S 1 Na
H6B2 0.228(7) 0.625(6) -0.141(3) 0.063(12) Uiso d . 1 H
H4B1 0.341(9) 0.724(7) 0.173(5) 0.091(17) Uiso d . 1 H
HW2B 0.176(7) -0.101(5) -0.158(4) 0.067(12) Uiso d . 1 H
HW1A -0.220(7) -0.019(5) -0.143(4) 0.067(12) Uiso d . 1 H
HW2A 0.277(7) -0.089(5) -0.059(4) 0.061(12) Uiso d . 1 H
HW1C -0.421(8) -0.054(5) -0.116(3) 0.063(12) Uiso d . 1 H
H5B1 0.211(9) 0.228(7) -0.066(5) 0.091(18) Uiso d . 1 H
H5B3 0.230(6) 0.213(5) 0.021(3) 0.051(10) Uiso d . 1 H
H6B1 0.227(8) 0.458(7) -0.188(4) 0.091(16) Uiso d . 1 H
H4B2 0.322(9) 0.764(7) 0.107(5) 0.082(18) Uiso d . 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Na1 O5 . 2_565 180.0 yes
O5 Na1 O6 . . 77.24(8) yes
O5 Na1 O6 2_565 . 102.76(8) yes
O5 Na1 O6 . 2_565 102.76(8) yes
O5 Na1 O6 2_565 2_565 77.24(8) yes
O6 Na1 O6 . 2_565 180.0 yes
O5 Na1 O4 . 2_565 90.88(8) yes
O5 Na1 O4 2_565 2_565 89.12(8) yes
O6 Na1 O4 . 2_565 101.32(8) yes
O6 Na1 O4 2_565 2_565 78.68(8) yes
O5 Na1 O4 . . 89.12(8) yes
O5 Na1 O4 2_565 . 90.88(8) yes
O6 Na1 O4 . . 78.68(8) yes
O6 Na1 O4 2_565 . 101.32(8) yes
O4 Na1 O4 2_565 . 180.00(11) yes
O5 Na1 Na2 . 1_455 129.80(6) ?
O5 Na1 Na2 2_565 1_455 50.20(6) ?
O6 Na1 Na2 . 1_455 131.13(6) ?
O6 Na1 Na2 2_565 1_455 48.87(6) ?
O4 Na1 Na2 2_565 1_455 48.68(5) ?
O4 Na1 Na2 . 1_455 131.32(5) ?
O5 Na1 Na2 . . 50.20(6) ?
O5 Na1 Na2 2_565 . 129.80(6) ?
O6 Na1 Na2 . . 48.87(6) ?
O6 Na1 Na2 2_565 . 131.13(6) ?
O4 Na1 Na2 2_565 . 131.32(5) ?
O4 Na1 Na2 . . 48.68(5) ?
Na2 Na1 Na2 1_455 . 180.0 ?
Na2 O4 Na1 . . 81.11(7) ?
Na2 O4 H4B1 . . 128(4) ?
Na1 O4 H4B1 . . 133(4) ?
Na2 O4 H4B2 . . 115(5) ?
Na1 O4 H4B2 . . 122(5) ?
H4B1 O4 H4B2 . . 83(5) ?
Na1 O5 Na2 . . 81.46(7) ?
Na1 O5 H5B1 . . 114(4) ?
Na2 O5 H5B1 . . 107(4) ?
Na1 O5 H5B3 . . 129(3) ?
Na2 O5 H5B3 . . 128(3) ?
H5B1 O5 H5B3 . . 98(4) ?
Na2 O6 Na1 . . 82.19(7) ?
Na2 O6 H6B2 . . 112(3) ?
Na1 O6 H6B2 . . 124(3) ?
Na2 O6 H6B1 . . 104(3) ?
Na1 O6 H6B1 . . 129(3) ?
H6B2 O6 H6B1 . . 101(4) ?
HW1A OW1 HW1C . . 108(4) ?
HW2B OW2 HW2A . . 105(4) ?
O2 C1 O3 . . 126.0(2) ?
O2 C1 C2 . . 117.2(2) ?
O3 C1 C2 . . 116.9(2) ?
C3 C2 C4 . 2_554 119.1(2) ?
C3 C2 C1 . . 119.7(2) ?
C4 C2 C1 2_554 . 121.1(2) ?
C2 C3 C4 . . 121.0(2) ?
C2 C3 H3A . . 119.5 ?
C4 C3 H3A . . 119.5 ?
C3 C4 C2 . 2_554 119.8(2) ?
C3 C4 C5 . . 117.9(2) ?
C2 C4 C5 2_554 . 122.1(2) ?
O1 C5 C6 . . 121.9(2) ?
O1 C5 C4 . . 119.7(2) ?
C6 C5 C4 . . 118.4(2) ?
C7 C6 C11 . . 118.9(3) ?
C7 C6 C5 . . 121.4(2) ?
C11 C6 C5 . . 119.7(3) ?
C8 C7 C6 . . 120.3(3) ?
C8 C7 H7A . . 119.8 ?
C6 C7 H7A . . 119.8 ?
C7 C8 C9 . . 120.0(3) ?
C7 C8 H8A . . 120.0 ?
C9 C8 H8A . . 120.0 ?
C10 C9 C8 . . 120.0(3) ?
C10 C9 H9A . . 120.0 ?
C8 C9 H9A . . 120.0 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10A . . 119.9 ?
C9 C10 H10A . . 119.9 ?
C10 C11 C6 . . 120.5(3) ?
C10 C11 H11A . . 119.8 ?
C6 C11 H11A . . 119.8 ?
O4 Na2 O4 . 2_665 180.00(10) ?
O4 Na2 O6 . 2_665 100.17(8) ?
O4 Na2 O6 2_665 2_665 79.83(8) ?
O4 Na2 O6 . . 79.83(8) ?
O4 Na2 O6 2_665 . 100.17(8) ?
O6 Na2 O6 2_665 . 180.0 ?
O4 Na2 O5 . 2_665 91.15(8) ?
O4 Na2 O5 2_665 2_665 88.85(8) ?
O6 Na2 O5 2_665 2_665 76.00(8) ?
O6 Na2 O5 . 2_665 104.00(8) ?
O4 Na2 O5 . . 88.85(8) ?
O4 Na2 O5 2_665 . 91.15(8) ?
O6 Na2 O5 2_665 . 104.00(8) ?
O6 Na2 O5 . . 76.00(8) ?
O5 Na2 O5 2_665 . 180.00(11) ?
O4 Na2 Na1 . . 50.22(6) ?
O4 Na2 Na1 2_665 . 129.78(6) ?
O6 Na2 Na1 2_665 . 131.07(5) ?
O6 Na2 Na1 . . 48.93(5) ?
O5 Na2 Na1 2_665 . 131.66(5) ?
O5 Na2 Na1 . . 48.34(5) ?
O4 Na2 Na1 . 1_655 129.78(6) ?
O4 Na2 Na1 2_665 1_655 50.22(6) ?
O6 Na2 Na1 2_665 1_655 48.93(5) ?
O6 Na2 Na1 . 1_655 131.07(5) ?
O5 Na2 Na1 2_665 1_655 48.34(5) ?
O5 Na2 Na1 . 1_655 131.66(5) ?
Na1 Na2 Na1 . 1_655 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O5 . 2.372(2) yes
Na1 O5 2_565 2.372(2) ?
Na1 O6 . 2.390(2) yes
Na1 O6 2_565 2.390(2) ?
Na1 O4 2_565 2.442(2) ?
Na1 O4 . 2.442(2) yes
Na1 Na2 1_455 3.1400(6) ?
Na1 Na2 . 3.1400(6) ?
O1 C5 . 1.227(3) ?
O2 C1 . 1.243(3) yes
O3 C1 . 1.250(3) yes
O4 Na2 . 2.387(2) ?
O4 H4B1 . 0.85(6) ?
O4 H4B2 . 0.71(6) ?
O5 Na2 . 2.440(2) ?
O5 H5B1 . 0.76(6) ?
O5 H5B3 . 0.87(4) ?
O6 Na2 . 2.387(2) ?
O6 H6B2 . 0.87(5) ?
O6 H6B1 . 0.97(6) ?
OW1 HW1A . 0.86(5) ?
OW1 HW1C . 0.88(5) ?
OW2 HW2B . 0.92(5) ?
OW2 HW2A . 0.82(5) ?
C1 C2 . 1.519(3) ?
C2 C3 . 1.395(3) ?
C2 C4 2_554 1.401(3) ?
C3 C4 . 1.396(3) ?
C3 H3A . 0.9300 ?
C4 C2 2_554 1.401(3) ?
C4 C5 . 1.511(3) ?
C5 C6 . 1.474(3) ?
C6 C7 . 1.394(4) ?
C6 C11 . 1.404(4) ?
C7 C8 . 1.380(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.394(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.379(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.373(5) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
Na2 O4 2_665 2.387(2) yes
Na2 O6 2_665 2.387(2) yes
Na2 O5 2_665 2.440(2) yes
Na2 Na1 1_655 3.1400(6) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6B2 OW2 1_565 0.88(5) 1.97(5) 2.799(4) 158(4) yes
O4 H4B1 O1 1_666 0.85(7) 2.12(6) 2.953(3) 167(5) yes
OW2 HW2B O3 . 0.92(5) 1.83(5) 2.747(3) 175(5) yes
OW1 HW1A O3 . 0.86(5) 1.91(5) 2.762(3) 169(4) yes
OW2 HW2A OW1 2_555 0.82(5) 2.03(5) 2.839(3) 174(4) yes
OW1 HW1C OW2 1_455 0.88(5) 1.99(5) 2.829(4) 159(4) yes
O5 H5B1 O2 . 0.76(6) 2.10(6) 2.755(3) 145(6) yes
O5 H5B3 OW1 2_555 0.86(4) 2.16(4) 3.016(3) 172(4) yes
O6 H6B1 O2 . 0.96(5) 2.18(6) 2.812(3) 122(4) yes
O4 H4B2 OW1 2_565 0.71(6) 2.30(6) 2.998(4) 167(7) yes
C10 H10A O3 2_444 0.93 2.52 3.317(4) 144 yes
