Poly[triaquatri-μ-hippurato-hippuratodibarium]
S. Natarajan; S. A. Martin Britto Dhas; J. Suresh; R. V. Krishnakumar; Acta Crystallographica Section E 63 (2007) m1408–m1410; doi:10.1107/S1600536807017722

data_2213495
_publ_section_title
;
 Poly[triaquatri-\m-hippurato-hippuratodibarium]
;
_journal_coeditor_code           OM2113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1408
_journal_page_last               m1410
_journal_paper_doi               10.1107/S1600536807017722
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C9 H8 N O3)2 (H2 O)1.5]'
_chemical_formula_moiety         'C18 H19 Ba N2 O7.5'
_chemical_formula_sum            'C18 H19 Ba N2 O7.5'
_chemical_formula_weight         520.68
_chemical_name_systematic
;
Poly[triaquatri-\m-hippurato-hippuratodibarium]
;
_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           SHELXL97
_cell_angle_alpha                75.974(8)
_cell_angle_beta                 88.987(9)
_cell_angle_gamma                84.435(6)
_cell_formula_units_Z            4
_cell_length_a                   8.6447(7)
_cell_length_b                   11.0825(4)
_cell_length_c                   21.0332(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1945.8(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius MACH3 four-circle'
_diffrn_measurement_method       \w
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+1.3028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6118
_reflns_number_total             6866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2113.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 

2019-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H38 Ba2 N4 O15'
_cod_original_formula_weight         1041.37
_cod_original_formula_moiety         'C36 H38 Ba2 N4 O15'
_cod_original_formula_iupac          '[Ba2 (C9 H8 N O3)4 (H2 O)3]'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1945.76(19)
_cod_database_code               2213495
_cod_database_fobs_code          2213495