#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512141.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_4512141
loop_
_publ_author_name
'Kang, Yi-Fan'
'Liu, Jian-Qiang'
'Liu, Bo'
'Zhang, Wen-Tao'
'Liu, Qing'
'Liu, Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Series of Cd(II) and Pb(II) Coordination Polymers Based on a Multilinker
 (R,S-)2,2′-Bipyridine-3,3′-dicarboxylate-1,1′-dioxide
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5466
_journal_paper_doi               10.1021/cg5006192
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C12 H10 Cd N2 O8'
_chemical_formula_weight         422.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 94.267(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3104(15)
_cell_length_b                   7.6619(14)
_cell_length_c                   10.7189(19)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.46
_cell_volume                     680.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3661
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.7126
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0363
_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/[σ²(Fo²)+(0.0687P)²+1.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1281
_reflns_number_total             1413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512136--4512141.cif.
;
_cod_original_sg_symbol_H-M      'P2/c '
_cod_database_code               4512141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Cd1 Cd 0.5000 -0.06398(6) 0.2500 0.03100(19) Uani 1 2 d S
O1 O 0.3615(4) 0.1075(6) 0.0927(3) 0.0473(9) Uani 1 1 d .
O2 O 0.2367(4) 0.0366(4) 0.2585(3) 0.0318(7) Uani 1 1 d .
O6 O 0.5468(4) -0.2807(5) 0.1140(3) 0.0392(7) Uani 1 1 d .
O10 O -0.2390(4) 0.4598(4) 0.2035(3) 0.0413(8) Uani 1 1 d .
N1 N -0.1447(4) 0.3742(4) 0.1299(3) 0.0226(6) Uani 1 1 d .
C1 C 0.2393(5) 0.1104(5) 0.1558(4) 0.0267(8) Uani 1 1 d .
C2 C 0.0914(5) 0.2063(5) 0.1025(4) 0.0224(7) Uani 1 1 d .
C3 C -0.0127(4) 0.2882(5) 0.1804(3) 0.0213(7) Uani 1 1 d .
C5 C -0.1824(5) 0.3737(6) 0.0043(4) 0.0277(8) Uani 1 1 d .
H5 H -0.2753 0.4299 -0.0286 0.033 Uiso 1 1 calc R
C6 C -0.0840(5) 0.2906(5) -0.0742(4) 0.0289(8) Uani 1 1 d .
H6 H -0.1111 0.2905 -0.1599 0.035 Uiso 1 1 calc R
C13 C 0.0546(5) 0.2070(5) -0.0273(4) 0.0269(8) Uani 1 1 d .
H13 H 0.1222 0.1525 -0.0807 0.032 Uiso 1 1 calc R
H6A H 0.5871 -0.2434 0.0493 0.040 Uiso 1 1 d R
H6B H 0.6043 -0.3725 0.1309 0.040 Uiso 1 1 d R
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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 '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
O6 Cd1 O6 85.56(17) 2_655 .
O6 Cd1 O2 90.61(11) 2_655 .
O6 Cd1 O2 118.38(12) . .
O6 Cd1 O2 118.38(12) 2_655 2_655
O6 Cd1 O2 90.61(11) . 2_655
O2 Cd1 O2 141.33(16) . 2_655
O6 Cd1 O1 92.65(13) 2_655 2_655
O6 Cd1 O1 140.22(13) . 2_655
O2 Cd1 O1 101.36(12) . 2_655
O2 Cd1 O1 55.63(11) 2_655 2_655
O6 Cd1 O1 140.21(13) 2_655 .
O6 Cd1 O1 92.65(13) . .
O2 Cd1 O1 55.64(11) . .
O2 Cd1 O1 101.36(12) 2_655 .
O1 Cd1 O1 112.6(2) 2_655 .
O6 Cd1 C1 107.24(12) 2_655 2_655
O6 Cd1 C1 115.84(12) . 2_655
O2 Cd1 C1 123.81(12) . 2_655
O2 Cd1 C1 27.52(12) 2_655 2_655
O1 Cd1 C1 28.11(12) 2_655 2_655
O1 Cd1 C1 109.17(14) . 2_655
O6 Cd1 C1 115.84(12) 2_655 .
O6 Cd1 C1 107.24(12) . .
O2 Cd1 C1 27.52(12) . .
O2 Cd1 C1 123.81(12) 2_655 .
O1 Cd1 C1 109.16(14) 2_655 .
O1 Cd1 C1 28.11(12) . .
C1 Cd1 C1 120.15(18) 2_655 .
C1 O1 Cd1 89.7(3) . .
C1 O2 Cd1 92.1(2) . .
Cd1 O6 H6A 112.3 . .
Cd1 O6 H6B 125.6 . .
H6A O6 H6B 101.7 . .
O10 N1 C3 119.9(3) . .
O10 N1 C5 119.2(3) . .
C3 N1 C5 120.9(3) . .
O2 C1 O1 122.5(4) . .
O2 C1 C2 119.4(3) . .
O1 C1 C2 118.1(4) . .
O2 C1 Cd1 60.3(2) . .
O1 C1 Cd1 62.2(2) . .
C2 C1 Cd1 179.2(3) . .
C3 C2 C13 119.5(4) . .
C3 C2 C1 121.1(3) . .
C13 C2 C1 119.3(3) . .
N1 C3 C2 119.9(3) . .
N1 C3 C3 116.7(3) . 2
C2 C3 C3 123.4(4) . 2
N1 C5 C6 120.3(4) . .
N1 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C13 120.8(4) . .
C5 C6 H6 119.6 . .
C13 C6 H6 119.6 . .
C6 C13 C2 118.5(4) . .
C6 C13 H13 120.7 . .
C2 C13 H13 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.262(3) 2_655
Cd1 O6 2.262(3) .
Cd1 O2 2.329(3) .
Cd1 O2 2.329(3) 2_655
Cd1 O1 2.368(3) 2_655
Cd1 O1 2.368(3) .
Cd1 C1 2.678(4) 2_655
Cd1 C1 2.678(4) .
O1 C1 1.262(5) .
O2 C1 1.238(5) .
O6 H6A 0.8422 .
O6 H6B 0.8617 .
O10 N1 1.326(5) .
N1 C3 1.357(5) .
N1 C5 1.359(5) .
C1 C2 1.507(5) .
C2 C3 1.396(5) .
C2 C13 1.403(5) .
C3 C3 1.491(7) 2
C5 C6 1.373(6) .
C5 H5 0.9300 .
C6 C13 1.379(6) .
C6 H6 0.9300 .
C13 H13 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O1 0.84 1.92 2.738(5) 164.4 3_655
O6 H6B O10 0.86 1.95 2.791(5) 164.8 1_645
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Cd1 O1 C1 36.7(4) 2_655 .
O6 Cd1 O1 C1 122.9(3) . .
O2 Cd1 O1 C1 -0.1(3) . .
O2 Cd1 O1 C1 -145.9(3) 2_655 .
O1 Cd1 O1 C1 -88.6(3) 2_655 .
C1 Cd1 O1 C1 -118.5(3) 2_655 .
O6 Cd1 O2 C1 -157.4(3) 2_655 .
O6 Cd1 O2 C1 -72.1(3) . .
O2 Cd1 O2 C1 61.9(2) 2_655 .
O1 Cd1 O2 C1 109.8(3) 2_655 .
O1 Cd1 O2 C1 0.1(3) . .
C1 Cd1 O2 C1 91.3(3) 2_655 .
Cd1 O2 C1 O1 -0.2(5) . .
Cd1 O2 C1 C2 179.2(3) . .
Cd1 O1 C1 O2 0.2(5) . .
Cd1 O1 C1 C2 -179.2(3) . .
O6 Cd1 C1 O2 25.3(3) 2_655 .
O6 Cd1 C1 O2 118.8(3) . .
O2 Cd1 C1 O2 -138.4(2) 2_655 .
O1 Cd1 C1 O2 -77.5(3) 2_655 .
O1 Cd1 C1 O2 -179.8(5) . .
C1 Cd1 C1 O2 -106.1(3) 2_655 .
O6 Cd1 C1 O1 -154.9(3) 2_655 .
O6 Cd1 C1 O1 -61.4(3) . .
O2 Cd1 C1 O1 179.8(5) . .
O2 Cd1 C1 O1 41.4(3) 2_655 .
O1 Cd1 C1 O1 102.2(3) 2_655 .
C1 Cd1 C1 O1 73.6(3) 2_655 .
O2 C1 C2 C3 31.9(6) . .
O1 C1 C2 C3 -148.6(4) . .
O2 C1 C2 C13 -145.5(4) . .
O1 C1 C2 C13 33.9(6) . .
O10 N1 C3 C2 -176.5(4) . .
C5 N1 C3 C2 3.7(6) . .
O10 N1 C3 C3 3.3(5) . 2
C5 N1 C3 C3 -176.6(3) . 2
C13 C2 C3 N1 -2.8(5) . .
C1 C2 C3 N1 179.8(3) . .
C13 C2 C3 C3 177.5(3) . 2
C1 C2 C3 C3 0.1(5) . 2
O10 N1 C5 C6 178.0(4) . .
C3 N1 C5 C6 -2.2(6) . .
N1 C5 C6 C13 -0.3(6) . .
C5 C6 C13 C2 1.1(6) . .
C3 C2 C13 C6 0.4(6) . .
C1 C2 C13 C6 177.9(4) . .
