Poly[[bis[μ-1,2-bis(4-pyridyl)ethene]bis(trichloroacetato)cadmium(II)] monohydrate]
Kim, Jin Hoon; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 67 (2011) m3–m4; doi:10.1107/S1600536810049457

data_2228800
_publ_section_title
;
 Poly[[bis[\m-1,2-bis(4-pyridyl)ethene]bis(trichloroacetato)cadmium(II)]
 monohydrate]
;
_journal_coeditor_code           LH5170
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3
_journal_page_last               m4
_journal_paper_doi               10.1107/S1600536810049457
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C2 Cl3 O2)2 (C12 H10 N2)2], H2 O'
_chemical_formula_moiety         'C28 H20 Cd Cl6 N4 O4, H2 O'
_chemical_formula_sum            'C28 H22 Cd Cl6 N4 O5'
_chemical_formula_weight         819.60
_chemical_name_systematic
;
Poly[[bis[\m-1,2-bis(4-pyridyl)ethene]bis(trichloroacetato)cadmium(II)]
monohydrate]
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXT
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.618(4)
_cell_length_b                   9.5760(19)
_cell_length_c                   17.517(4)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.37
_cell_volume                     3290.8(12)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.494
_refine_ls_abs_structure_details 'Flack (1983), 1477 Friedel pairs'
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0561P)^2^+0.1890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2738
_reflns_number_total             3146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5170.cif
_cod_data_source_block           I
_cod_original_cell_volume        3290.8(11)
_cod_database_code               2228800
_cod_database_fobs_code          2228800