Bis(triethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)
Wei-Guang San; Hai Feng; Li Li; Zhi-Min Jin; Mao-Lin Hu; Acta Crystallographica Section E 61 (2005) m1363–m1365; doi:10.1107/S160053680501888X

data_2206150
_publ_section_title
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 Bis(triethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1363
_journal_page_last               m1365
_journal_paper_doi               10.1107/S160053680501888X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C6 H16 N)2 [Zn (H2 O1)6] (C10 H6 O6 S2)2'
_chemical_formula_moiety         '2C6 H16 N^+^, H12 O6 Zn 2+, 2C10 H6 O6 S2 2-'
_chemical_formula_sum            'C32 H56 N2 O18 S4 Zn'
_chemical_formula_weight         950.46
_chemical_name_systematic
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Bis(trimethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)
;
_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                77.890(10)
_cell_angle_beta                 75.410(10)
_cell_angle_gamma                79.350(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0780(10)
_cell_length_b                   11.597(2)
_cell_length_c                   13.924(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      15.24
_cell_measurement_theta_min      3.89
_cell_volume                     1070.9(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4420
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        3.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0132(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0591P)^2^+0.1823P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                3227
_reflns_number_total             4067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6590.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2206150