Bis(μ-3-amino-5-carboxybenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(5-aminoisophthalato)triaquasodium(I)]
Rong-Hua Zeng; Feng Sun; La-Sheng Jiang; You-Wen Tang; Zhan-Qiang Fang; Acta Crystallographica Section E 63 (2007) m1813–m1814; doi:10.1107/S1600536807026013

data_2214471
_publ_section_title
Bis(\m-3-amino-5-carboxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(5-aminoisophthalato)triaquasodium(I)]
_journal_coeditor_code           ZL2034
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1813
_journal_page_last               m1814
_journal_paper_doi               10.1107/S1600536807026013
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na2 (C8 H6 N O4)2 (C8 H7 N O4)2 (H2 O)6]'
_chemical_formula_moiety         'C32 H38 N4 Na2 O22'
_chemical_formula_sum            'C32 H38 N4 Na2 O22'
_chemical_formula_weight         876.64
_chemical_name_systematic
;
Bis(\m-3-amino-5-carboxybenzoato-\k^2^O:O')bis[(5-
aminoisophthalato)triaquasodium(I)]
;
_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                95.251(2)
_cell_angle_beta                 98.649(2)
_cell_angle_gamma                95.200(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1889(3)
_cell_length_b                   8.8821(3)
_cell_length_c                   12.6381(5)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     899.86(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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    0.0295
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11809
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2714
_reflns_number_total             3506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2214471
_cod_database_fobs_code          2214471