<i>catena</i>-Poly[[[(acetato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-acetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-μ-{1,2-bis[4-(pyridin-3-yl)pyrimidin-2-ylsulfanyl]ethane}-κ^2^<i>N</i>^4^,<i>N</i>^4'^] trihydrate]
Dong, Hua-Ze; Chu, Zhao-Lian; Acta Crystallographica Section E 67 (2011) m1740–; doi:10.1107/S1600536811046794

data_2232685
_publ_section_title
;
 <i>catena</i>-Poly[[[(acetato-\k^2^<i>O</i>,<i>O</i>')cadmium]-\m-acetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'-\m-{1,2-bis[4-(pyridin-3-yl)pyrimidin-2-ylsulfanyl]ethane}-\k^2^<i>N</i>^4^,<i>N</i>^4'^]
 trihydrate]
;
_journal_coeditor_code           GK2423
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1740
_journal_paper_doi               10.1107/S1600536811046794
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C20 H16 N6 S2)] , 3H2 O'
_chemical_formula_moiety         'C24 H22 Cd N6 O4 S2, 3(H2 O)'
_chemical_formula_sum            'C24 H28 Cd N6 O7 S2'
_chemical_formula_weight         689
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(acetato-\k^2^<i>O</i>,<i>O</i>')cadmium]-\m-acetato-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>'-\m-{1,2-bis[4-(pyridin-3-yl)pyrimidin-2-
ylsulfanyl]ethane}-\k^2^<i>N</i>^4^,<i>N</i>^4'^] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.997(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8000(12)
_cell_length_b                   14.0816(16)
_cell_length_c                   18.594(2)
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      1.80
_cell_volume                     2812.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(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 scan'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14681
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3846
_reflns_number_total             5492
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        2812.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232685
_cod_database_fobs_code          2232685