<i>catena</i>-Poly[[bis(μ~2~-1,4,7,10,13,16-hexaoxacyclooctadecane)dipotassium]-μ~2~-iodido-(iodidocadmium)-di-μ~2~-iodido-(iodidocadmium)-μ~2~-iodido]
Rajarajan, K.; Pugazhenthi, A.; NizamMohideen, M.; Acta Crystallographica Section E 69 (2013) m125–; doi:10.1107/S1600536813002274

data_2237399
_publ_section_title
;
 <i>catena</i>-Poly[[bis(\m~2~-1,4,7,10,13,16-hexaoxacyclooctadecane)dipotassium]-\m~2~-iodido-(iodidocadmium)-di-\m~2~-iodido-(iodidocadmium)-\m~2~-iodido]
;
_journal_coeditor_code           SJ5295
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_paper_doi               10.1107/S1600536813002274
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd2 K2 I6 (C12 H24 O6)2]'
_chemical_formula_moiety         'C12 H24 Cd I3 K O6'
_chemical_formula_sum            'C12 H24 Cd I3 K O6'
_chemical_formula_weight         796.51
_chemical_name_systematic
<i>catena</i>-Poly[[bis(\m~2~-1,4,7,10,13,16-hexaoxacyclooctadecane)dipotassium]-\m~2~-iodido-(iodidocadmium)-di-\m~2~-iodido-(iodidocadmium)-\m~2~-iodido]
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.627(2)
_cell_length_b                   14.986(2)
_cell_length_c                   15.190(3)
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.4
_cell_volume                     2347.7(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f scans'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  0.6310
_exptl_absorpt_correction_T_min  0.4303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.157
_refine_ls_extinction_coef       0.00235(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0230P)^2^+7.1196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3585
_reflns_number_total             4129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237399
_cod_database_fobs_code          2237399