Poly[[(1,10-phenanthroline){μ~3~-2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetato}cadmium] 0.42-hydrate]
Chi, Chun-Jing; Peng, Yan-Qiang; Zeng, Su-Yuan; Sun, De-Zhi; Acta Crystallographica Section E 67 (2011) m826–m827; doi:10.1107/S1600536811019210

data_2230882
_publ_section_title
;
 Poly[[(1,10-phenanthroline){\m~3~-2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetato}cadmium]
 0.42-hydrate]
;
_journal_coeditor_code           TK2743
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m826
_journal_page_last               m827
_journal_paper_doi               10.1107/S1600536811019210
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C9 H7 N3 O6 S3) (C12 H8 N2)], 0.42H2 O'
_chemical_formula_moiety         'C21 H15 Cd N5 O6 S3, 0.42(H2 O)'
_chemical_formula_sum            'C21 H15.84 Cd N5 O6.42 S3'
_chemical_formula_weight         649.53
_chemical_name_systematic
;
Poly[[(1,10-phenanthroline){\m~3~-2,2',2''-[1,3,5-triazine-2,4,6-
triyltris(sulfanediyl)]triacetato}cadmium] 0.42-hydrate]
;
_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                95.815(3)
_cell_angle_beta                 114.197(2)
_cell_angle_gamma                113.909(2)
_cell_formula_units_Z            2
_cell_length_a                   10.618(2)
_cell_length_b                   10.987(2)
_cell_length_c                   12.601(2)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.3
_cell_volume                     1161.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                3322
_reflns_number_total             4024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2743.cif
_cod_data_source_block           I
_cod_database_code               2230882
_cod_database_fobs_code          2230882