#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:16 +0100 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/21/63/7216320.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_7216320
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 Br2 Cd Cl2 N2'
_chemical_formula_weight         499.30
_chemical_name_common
;catena-(bis(mu-bromo)-bis(3-chloropyridine)-cadmium(ii))
(Compound 5)
;
_chemical_name_systematic
;
catena-[bis(\m-bromo)-bis(3-chloropyridine)-cadmium(ii)] (Compound 5)
;
_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_date             30-OCT-03
_audit_creation_method           SHELXTL
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.895(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9079(10)
_cell_length_b                   14.392(4)
_cell_length_c                   12.238(3)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.18
_cell_volume                     688.2(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5848
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.758
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.746572
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0107P)^2^+1.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1328
_reflns_number_total             1707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314522k.txt
_cod_data_source_block           hc168
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.0000 0.0000 0.0000 0.03125(19) Uani 1 2 d S
Br Br -0.51116(17) -0.02977(4) -0.15520(5) 0.03400(19) Uani 1 1 d .
Cl Cl 0.3029(6) 0.39368(13) 0.09919(18) 0.0626(6) Uani 1 1 d .
N N 0.0110(14) 0.1619(4) -0.0436(4) 0.0363(13) Uani 1 1 d .
C1 C 0.1309(18) 0.2243(4) 0.0252(5) 0.0369(16) Uani 1 1 d .
H1 H 0.2152 0.2036 0.0970 0.048 Uiso 1 1 calc R
C2 C 0.1432(18) 0.3182(5) 0.0007(6) 0.0407(17) Uani 1 1 d .
C3 C 0.025(2) 0.3483(5) -0.0998(6) 0.050(2) Uani 1 1 d .
H3 H 0.0272 0.4143 -0.1193 0.065 Uiso 1 1 calc R
C4 C -0.095(2) 0.2837(5) -0.1704(6) 0.0471(19) Uani 1 1 d .
H4 H -0.1813 0.3030 -0.2425 0.061 Uiso 1 1 calc R
C5 C -0.0990(18) 0.1915(5) -0.1427(5) 0.0404(17) Uani 1 1 d .
H5 H -0.1834 0.1460 -0.1962 0.052 Uiso 1 1 calc R
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 0.0292(4) 0.0278(3) 0.0366(4) 0.0003(3) -0.0048(3) -0.0002(3)
Br 0.0316(4) 0.0389(4) 0.0313(3) -0.0032(3) -0.0052(3) 0.0005(3)
Cl 0.0727(16) 0.0427(11) 0.0721(14) -0.0147(10) -0.0072(12) -0.0056(10)
N 0.037(3) 0.038(3) 0.033(3) 0.004(2) 0.000(3) 0.006(3)
C1 0.034(4) 0.041(4) 0.035(4) 0.006(3) 0.000(3) 0.003(3)
C2 0.036(4) 0.035(4) 0.051(4) -0.007(3) 0.000(3) -0.003(3)
C3 0.055(5) 0.033(4) 0.061(5) 0.015(4) 0.007(4) 0.009(4)
C4 0.060(5) 0.049(5) 0.033(4) 0.008(3) -0.001(4) 0.003(4)
C5 0.044(5) 0.042(4) 0.035(4) 0.000(3) -0.005(3) 0.000(3)
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'
Br Br -0.2901 2.4595 '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 . 3
N Cd Br 90.99(13) . 3_455
N Cd Br 89.01(13) 3 3_455
N Cd Br 89.01(13) . 1_655
N Cd Br 90.99(13) 3 1_655
Br Cd Br 180.0 3_455 1_655
N Cd Br 89.25(13) . 3
N Cd Br 90.75(13) 3 3
Br Cd Br 90.21(3) 3_455 3
Br Cd Br 89.79(3) 1_655 3
N Cd Br 90.75(13) . .
N Cd Br 89.25(13) 3 .
Br Cd Br 89.79(3) 3_455 .
Br Cd Br 90.21(3) 1_655 .
Br Cd Br 180.000(19) 3 .
Cd Br Cd 90.21(3) 1_455 .
C1 N C5 117.7(6) . .
C1 N Cd 122.1(4) . .
C5 N Cd 120.1(4) . .
N C1 C2 122.8(6) . .
N C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.2(6) . .
C3 C2 Cl 122.5(5) . .
C1 C2 Cl 118.3(6) . .
C4 C3 C2 117.7(6) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C3 C4 C5 121.0(7) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
N C5 C4 121.6(6) . .
N C5 H5 119.2 . .
C4 C5 H5 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N 2.391(5) .
Cd N 2.391(5) 3
Cd Br 2.7484(8) 3_455
Cd Br 2.7484(8) 1_655
Cd Br 2.7682(8) 3
Cd Br 2.7682(8) .
Br Cd 2.7484(8) 1_455
Cl C2 1.732(7) .
N C1 1.313(8) .
N C5 1.350(8) .
C1 C2 1.386(9) .
C1 H1 0.9800 .
C2 C3 1.377(9) .
C3 C4 1.347(10) .
C3 H3 0.9800 .
C4 C5 1.369(9) .
C4 H4 0.9800 .
C5 H5 0.9800 .
