Synthesis and crystal structure of a two-dimensional sodium coordination polymer of 4,4'-(diazenediyl)bis(1<i>H</i>-1,2,4-triazol-5-one)
Guo, Jiajia; Cao, Wenli; Li, Shuailei; Miao, Kanghua; Song, Jirong; Huang, Jie; Acta Crystallographica Section C 72 (2016) 166–169; doi:10.1107/S2053229616001509

data_2020406
_publ_section_title
;
 Synthesis and crystal structure of a two-dimensional sodium coordination
 polymer of 4,4'-(diazenediyl)bis(1<i>H</i>-1,2,4-triazol-5-one)
;
_journal_coeditor_code           OV3073
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              166
_journal_page_last               169
_journal_paper_doi               10.1107/S2053229616001509
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Na2 (C4 H2 N8 O2) (H2 O1)4]'
_chemical_formula_moiety         'C2 H5 N4 Na O3'
_chemical_formula_sum            'C4 H10 N8 Na2 O6'
_chemical_formula_weight         312.18
_chemical_name_systematic
Poly[tetra-\m-aqua-[\m~4~-4,4'-diazenediyl-bis(5-oxo-1<i>H</i>-1,2,4-triazolido)]disodium(I)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4055(14)
_cell_length_b                   11.587(3)
_cell_length_c                   15.805(4)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.58
_cell_volume                     1173.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6117
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.186
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.4139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1212
_reflns_number_total             1405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3073sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020406.cif.'
_cod_original_cell_volume        1173.1(4)
_cod_database_code               2020406
_cod_database_fobs_code          2020406
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              73828
_shelx_res_checksum              57316