Poly[di-μ-aqua-μ-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>'-tetrakis(4-iodobenzoato-κ^2^<i>O</i>,<i>O</i>')dicadmium]
Liu, Dong; Li, Ni-Ya; Acta Crystallographica Section C 68 (2012) m21–m23; doi:10.1107/S0108270111053182

data_2018341
_publ_section_title
;
 Poly[di-\m-aqua-\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>'-tetrakis(4-iodobenzoato-\k^2^<i>O</i>,<i>O</i>')dicadmium]
;
_journal_coeditor_code           DT3009
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m21
_journal_page_last               m23
_journal_paper_doi               10.1107/S0108270111053182
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C7 H4 I O2)4 (C12 H10 N2) (H2 O)2]'
_chemical_formula_moiety         'C20 H15 Cd I2 N O5'
_chemical_formula_sum            'C20 H15 Cd I2 N O5'
_chemical_formula_weight         715.54
_chemical_name_systematic
;
Poly[di-\m-aqua-\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>'-
tetrakis(4-iodobenzoato-\k^2^<i>O</i>,<i>O</i>')dicadmium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.236(6)
_cell_length_b                   5.7289(11)
_cell_length_c                   28.417(6)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0190
_cell_volume                     4387.0(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku MercuryCCD area-detector'
_diffrn_measurement_method       \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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20159
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_T_max  0.3920
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.760
_refine_ls_extinction_coef       0.00100(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3615
_reflns_number_total             5018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018341
_cod_database_fobs_code          2018341