<i>catena</i>-Poly[[iodidocadmium(II)]-di-μ-iodido-[iodidocadmium(II)]-bis(μ-4-methylpyridine <i>N</i>-oxide)]
Zhang, Shi-Guo; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m1730–m1730; doi:10.1107/S1600536807022921

data_2213886
_publ_section_title
;<i>catena</i>-Poly[[iodidocadmium(II)]-di-\m-iodido-[iodidocadmium(II)]-bis(\m-4-methylpyridine
 <i>N</i>-oxide)]
;
_journal_coeditor_code           LH2387
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1730
_journal_page_last               m1730
_journal_paper_doi               10.1107/S1600536807022921
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd I2 (C6 H7 N O)]'
_chemical_formula_moiety         'C6 H7 Cd I2 N O'
_chemical_formula_sum            'C6 H7 Cd I2 N O'
_chemical_formula_weight         475.33
_chemical_name_systematic
;
catena-Poly[[iodidocadmium(II)]-di-\m-iodido-[iodidocadmium(II)]-bis(\m-
4-methylpyridine N-oxide)]
;
_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                102.633(3)
_cell_angle_beta                 96.050(3)
_cell_angle_gamma                103.510(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0584(16)
_cell_length_b                   8.4025(19)
_cell_length_c                   9.875(2)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7485
_cell_measurement_theta_min      2.576
_cell_volume                     548.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    7.578
_exptl_absorpt_correction_T_max  0.6191
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.886
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1839
_reflns_number_total             2147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2387.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213886
_cod_database_fobs_code          2213886