Crystal structure of poly[di-μ-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,3,4-tetrazol-1-ido-κ<i>N</i>^1^}sodium]
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Saghier, Ahmed M. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) m102–m103; doi:10.1107/S2056989015006325

data_2240571
_publ_section_title
;
 Crystal structure of
 poly[di-\m-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,3,4-tetrazol-1-ido-\k<i>N</i>^1^}sodium]
;
_journal_coeditor_code           TK5364
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m102
_journal_page_last               m103
_journal_paper_doi               10.1107/S2056989015006325
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Na (C10 H5 Cl N5) (H2 O1)2]'
_chemical_formula_moiety         'C10 H9 Cl N5 Na O2'
_chemical_formula_sum            'C10 H9 Cl N5 Na O2'
_chemical_formula_weight         289.66
_chemical_name_systematic
;
Poly[di-\m-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,\
3,4-tetrazol-1-ido-\k<i>N</i>^1^}sodium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 92.4270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0438(4)
_cell_length_b                   3.83430(10)
_cell_length_c                   15.0141(3)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.526
_cell_measurement_theta_min      4.015
_cell_volume                     1267.89(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9115
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         74.518
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.4982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                2249
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5364sup1.cf
_cod_data_source_block           I
_cod_database_code               2240571
_cod_database_fobs_code          2240571
_shelx_estimated_absorpt_t_min   0.465
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              2287
_shelx_res_checksum              7338
_shelxl_version_number           2014/6