Structural trends in one and two dimensional coordination polymers of cadmium(ii) with halide bridges and pyridine-type ligands
Hu, Chunhua; Li, Qi; Englert, Ulli; CrystEngComm 5 (2003) 519–; doi:10.1039/b314522k

data_7216318
_publ_section_title
;
 Structural trends in one and two dimensional coordination polymers of
 cadmium(ii) with halide bridges and pyridine-type ligands
;
_journal_issue                   94
_journal_name_full               CrystEngComm
_journal_page_first              519
_journal_paper_doi               10.1039/b314522k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C10 H10 Cd I2 N2'
_chemical_formula_weight         524.40
_chemical_name_common
;(bis(iodo)-bis(pyridine)-cadmium(ii)) (Compound 3, 120K
dataset, 3b)
;
_chemical_name_systematic
;
[bis(iodo)-bis(pyridine)-cadmium(ii)] (Compound 3, 120K dataset, 3b)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             30-OCT-03
_audit_creation_method           SHELXTL
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.7603(19)
_cell_length_b                   17.436(4)
_cell_length_c                   18.581(4)
_cell_measurement_reflns_used    29732
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.34
_cell_volume                     2838.1(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29732
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.603491
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            coluorless
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0346P)^2^+12.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2435
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314522k.txt
_cod_data_source_block           hc201
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7216318