<i>catena</i>-Poly[[aqua(1-methyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiolato-κ<i>S</i>)sodium]-di-μ-aqua-κ^4^<i>O</i>:<i>O</i>]
Xiu-Hang Wang; Man-Cheng Hu; Zhang-Qin Yang; Acta Crystallographica Section E 63 (2007) m1527–m1529; doi:10.1107/S1600536807014419

data_2213627
_publ_section_title
<i>catena</i>-Poly[[aqua(1-methyl-1<i>H</i>-1,2,3,4-tetrazole-5-thiolato-\k<i>S</i>)sodium]-di-\m-aqua-\k^4^<i>O</i>:<i>O</i>]
_journal_coeditor_code           YA2046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1527
_journal_page_last               m1529
_journal_paper_doi               10.1107/S1600536807014419
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na (C2 H3 N4 S) (H2 O)3]'
_chemical_formula_moiety         'C2 H9 N4 Na O3 S'
_chemical_formula_sum            'C2 H9 N4 Na O3 S'
_chemical_formula_weight         192.18
_chemical_name_systematic
;
catena-Poly[[aqua(1-methyl-1H-1,2,3,4-tetrazole-5-thiolato-\kS)sodium]di-
\m-aqua-\k^4^O:O]
;
_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                105.5190(10)
_cell_angle_beta                 97.0980(10)
_cell_angle_gamma                96.5890(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4420(7)
_cell_length_b                   7.0072(8)
_cell_length_c                   9.7713(11)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     416.67(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'XSHELL (Bruker--Nonius, 2004) and DIAMOND (Brandenburg & Brendt, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2105
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.505(19)
_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   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.027
_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^)+(0.0406P)^2^+0.153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1401
_reflns_number_total             1463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2046.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               2213627
_cod_database_fobs_code          2213627