#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:16 +0100 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/21/63/7216329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7216329
loop_
_publ_author_name
'Hu, Chunhua'
'Li, Qi'
'Englert, Ulli'
_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 H8 Cd Cl2 N2'
_chemical_formula_weight         339.48
_chemical_name_common
;net-(bis(mu-chloro)-(mu-4,4'-bipyridyl)-cadmium(ii))
(Compound 13, 120K data)
;
_chemical_name_systematic
;
net-[bis(\m-chloro)-(\m-4,4'-bipyridyl)-cadmium(ii)]
(Compound 13, 120K data)
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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            2
_cell_length_a                   11.796(3)
_cell_length_b                   12.084(3)
_cell_length_c                   3.7716(9)
_cell_measurement_reflns_used    4051
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.41
_cell_volume                     537.6(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4051
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.769297
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0235P)^2^+0.5931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                397
_reflns_number_total             545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314522k.txt
_cod_data_source_block           hc215
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pban
_cod_database_code               7216329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd Cd 0.2500 0.2500 0.5000 0.01366(19) Uani 1 4 d S
Cl Cl 0.2500 0.09651(9) 0.0000 0.0172(3) Uani 1 2 d S
N N 0.0513(3) 0.2500 0.5000 0.0163(9) Uani 1 2 d S
C1 C -0.0074(3) 0.1594(3) 0.5933(11) 0.0177(10) Uani 1 1 d .
H1 H 0.0347 0.0929 0.6630 0.023 Uiso 1 1 calc R
C2 C -0.1261(3) 0.1556(3) 0.5953(10) 0.0171(9) Uani 1 1 d .
H2 H -0.1659 0.0875 0.6628 0.022 Uiso 1 1 calc R
C3 C -0.1870(4) 0.2500 0.5000 0.0156(10) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd 0.0076(3) 0.0141(3) 0.0194(3) 0.000 0.000 0.000
Cl 0.0155(6) 0.0150(6) 0.0212(7) 0.000 -0.0010(9) 0.000
N 0.0097(18) 0.017(2) 0.022(2) -0.002(3) 0.000 0.000
C1 0.0118(17) 0.0154(19) 0.026(3) 0.0041(16) -0.0004(16) 0.0023(15)
C2 0.0111(17) 0.0181(19) 0.022(3) 0.0026(16) -0.0007(16) -0.0040(15)
C3 0.011(2) 0.018(2) 0.017(3) -0.003(5) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N Cd N 180.0 . 2
N Cd Cl 90.0 . 2_556
N Cd Cl 90.0 2 2_556
N Cd Cl 90.0 . .
N Cd Cl 90.0 2 .
Cl Cd Cl 180.0 2_556 .
N Cd Cl 90.0 . 2
N Cd Cl 90.0 2 2
Cl Cd Cl 90.95(4) 2_556 2
Cl Cd Cl 89.05(4) . 2
N Cd Cl 90.0 . 1_556
N Cd Cl 90.0 2 1_556
Cl Cd Cl 89.05(4) 2_556 1_556
Cl Cd Cl 90.95(4) . 1_556
Cl Cd Cl 180.00(3) 2 1_556
Cd Cl Cd 90.95(4) . 1_554
C1 N C1 117.9(4) . 4_556
C1 N Cd 121.0(2) . .
C1 N Cd 121.0(2) 4_556 .
N C1 C2 122.9(4) . .
N C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C2 118.1(5) 4_556 .
C2 C3 C3 120.9(2) 4_556 2_455
C2 C3 C3 120.9(2) . 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N 2.344(4) .
Cd N 2.344(4) 2
Cd Cl 2.6451(9) 2_556
Cd Cl 2.6451(9) .
Cd Cl 2.6451(9) 2
Cd Cl 2.6451(9) 1_556
Cl Cd 2.6451(9) 1_554
N C1 1.342(4) .
N C1 1.342(4) 4_556
C1 C2 1.402(5) .
C1 H1 0.9800 .
C2 C3 1.395(5) .
C2 H2 0.9800 .
C3 C2 1.395(5) 4_556
C3 C3 1.487(9) 2_455
