Two new cadmium(II) coordination polymers based on bis(1,2,4-triazol-1-yl)alkane ligands and pyrazine-2,3-dicarboxylic acid
Xia, Jun; Gong, Xiao-Lin; Fan, Xing; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615016496

data_2020112
_publ_section_title
;
 Two new cadmium(II) coordination polymers based on
 bis(1,2,4-triazol-1-yl)alkane ligands and pyrazine-2,3-dicarboxylic acid
;
_journal_coeditor_code           LF3020
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615016496
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cd2 (C6 H2 N2 O4)2 (C8 H12 N6) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C20 H24 Cd2 N10 O12, 2(H2 O1)2'
_chemical_formula_sum            'C20 H28 Cd2 N10 O14'
_chemical_formula_weight         857.32
_chemical_name_systematic
'Poly[[tetraaqua[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]bis(\m~2~-pyrazine-2,3-dicarboxylato-\k^3^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^)dicadmium(II)] dihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.787(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6647(5)
_cell_length_b                   26.6935(14)
_cell_length_c                   7.5350(5)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6990
_cell_measurement_theta_min      3.7120
_cell_volume                     1431.52(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent SuperNova Single Source at offset diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6708
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.7438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2702
_reflns_number_total             3077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3020sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1431.52(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020112
_cod_database_fobs_code          2020112