A three-dimensional Cd^II^ coordination framework: poly[di-μ~2~-aqua-{μ~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^4^:<i>N</i>^4'^}di-μ~3~-terephthalato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''-dicadmium(II)]
Shen, Hong; Acta Crystallographica Section C 70 (2014) 1025–1028; doi:10.1107/S2053229614020610

data_2019694
_publ_section_title
;
 A three-dimensional Cd^II^ coordination framework:
 poly[di-\m~2~-aqua-{\m~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^}di-\m~3~-terephthalato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-dicadmium(II)]
;
_journal_coeditor_code           SK3554
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1025
_journal_page_last               1028
_journal_paper_doi               10.1107/S2053229614020610
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C12 H12 N6)0.5 (H2 O)]'
_chemical_formula_moiety         'C16 H16 Cd N3 O5'
_chemical_formula_sum            'C16 H16 Cd N3 O5'
_chemical_formula_weight         442.72
_chemical_name_systematic
;
poly[di-\m~2~-aqua-{\m~2~-1,4-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\
\k^2^<i>N</i>^4^:<i>N</i>^4'^}di-\m~3~-terephthalato-\
\k^3^<i>O</i>:<i>O</i>':<i>O</i>''-dicadmium(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.488(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.335(4)
_cell_length_b                   18.437(14)
_cell_length_c                   16.471(12)
_cell_measurement_reflns_used    1819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.47
_cell_volume                     1620(2)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART ? CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8822
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                2264
_reflns_number_total             3005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3554sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019694.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019694
_cod_database_fobs_code          2019694