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_2020113
_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_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 (C6 H8 N6) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H16 Cd2 N10 O10, 2(H2 O1)2'
_chemical_formula_sum            'C18 H20 Cd2 N10 O12'
_chemical_formula_weight         793.24
_chemical_name_systematic
;Poly[[diaqua[\m~2~-1,2-bis(1,2,4-triazol-1-yl)ethane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]bis(\m~3~-pyrazine-2,3-dicarboxylato-\k^4^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^:<i>O</i>^3'^)dicadmium(II)]
dihydrate]
;
_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                81.75(3)
_cell_angle_beta                 84.05(3)
_cell_angle_gamma                75.12(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0219(14)
_cell_length_b                   8.4215(17)
_cell_length_c                   10.913(2)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.0295
_cell_measurement_theta_min      2.9620
_cell_volume                     615.7(2)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.7131
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -1.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3444
_reflns_number_total             4808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3020sup1.cif
_cod_data_source_block           II
_cod_database_code               2020113
_cod_database_fobs_code 2020113