#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208977.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_7208977
loop_
_publ_author_name
'Lucas, Jacqueline S.'
'Uebler, Jacob W.'
'LaDuca, Robert L.'
_publ_section_title
;
 Metal dependent dimensionality in sulfate coordination polymers
 containing 3-pyridylisonicotinamide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              860
_journal_paper_doi               10.1039/c2ce26333e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C11 H11 Cd N3 O6 S'
_chemical_formula_weight         425.69
_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_method           SHELXL-97
_audit_update_record
;
2012-01-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6706(8)
_cell_length_b                   21.5919(19)
_cell_length_c                   6.9169(6)
_cell_measurement_reflns_used    4704
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.35
_cell_volume                     1294.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.9018
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.1123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1980
_reflns_number_total             2408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26333e.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7208977
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
Cd1 Cd 0.15016(3) 0.452848(13) 0.73081(4) 0.01491(12) Uani 1 1 d .
S1 S 0.18633(11) 0.46880(5) 1.23689(14) 0.0133(2) Uani 1 1 d .
O1 O 0.1126(3) 0.43875(13) 1.0697(4) 0.0198(7) Uani 1 1 d .
O2 O 0.1890(3) 0.42559(13) 1.4032(4) 0.0186(6) Uani 1 1 d .
O3 O 0.3459(3) 0.48555(13) 1.1856(4) 0.0192(7) Uani 1 1 d .
O6 O 0.4087(3) 0.42979(14) 0.8343(4) 0.0204(7) Uani 1 1 d D
H6A H 0.489(4) 0.4497(18) 0.801(6) 0.024 Uiso 1 1 d D
H6B H 0.392(5) 0.438(2) 0.950(3) 0.024 Uiso 1 1 d D
O4 O 0.1015(3) 0.52498(13) 1.2947(4) 0.0191(7) Uani 1 1 d .
O5 O 0.4945(3) 0.75939(13) 0.8396(5) 0.0260(7) Uani 1 1 d .
N1 N 0.2530(4) 0.55150(14) 0.7289(5) 0.0165(8) Uani 1 1 d .
N2 N 0.6940(4) 0.70035(15) 0.7303(5) 0.0159(8) Uani 1 1 d D
H2N H 0.732(5) 0.6630(11) 0.707(6) 0.019 Uiso 1 1 d D
N3 N 0.9052(4) 0.84831(15) 0.7637(5) 0.0157(7) Uani 1 1 d .
C11 C 0.5451(5) 0.71075(19) 0.7779(6) 0.0187(9) Uani 1 1 d .
C9 C 1.0489(5) 0.82722(19) 0.7902(6) 0.0181(9) Uani 1 1 d .
H9 H 1.1298 0.8563 0.8084 0.022 Uiso 1 1 calc R
C6 C 0.8163(5) 0.74335(18) 0.7485(6) 0.0142(9) Uani 1 1 d .
C4 C 0.3355(4) 0.64214(19) 0.8983(6) 0.0168(9) Uani 1 1 d .
H4 H 0.3256 0.6686 1.0072 0.020 Uiso 1 1 calc R
C2 C 0.4491(5) 0.61677(19) 0.5956(6) 0.0178(9) Uani 1 1 d .
H2 H 0.5171 0.6257 0.4918 0.021 Uiso 1 1 calc R
C8 C 1.0842(5) 0.76500(19) 0.7921(6) 0.0215(10) Uani 1 1 d .
H8 H 1.1880 0.7517 0.8069 0.026 Uiso 1 1 calc R
C3 C 0.4421(5) 0.65522(17) 0.7550(6) 0.0145(9) Uani 1 1 d .
C5 C 0.2440(5) 0.59014(19) 0.8807(6) 0.0196(10) Uani 1 1 d .
H5 H 0.1717 0.5813 0.9799 0.024 Uiso 1 1 calc R
C1 C 0.3561(5) 0.5656(2) 0.5905(6) 0.0206(10) Uani 1 1 d .
H1 H 0.3646 0.5385 0.4830 0.025 Uiso 1 1 calc R
C7 C 0.9657(5) 0.72187(19) 0.7719(6) 0.0181(9) Uani 1 1 d .
H7 H 0.9869 0.6787 0.7742 0.022 Uiso 1 1 calc R
C10 C 0.7904(5) 0.80668(18) 0.7429(6) 0.0158(9) Uani 1 1 d .
H10 H 0.6882 0.8213 0.7238 0.019 Uiso 1 1 calc 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'
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'
S S 0.1246 0.1234 '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
O4 Cd1 N3 90.44(11) 3_567 2_646
O4 Cd1 N1 100.28(11) 3_567 .
N3 Cd1 N1 169.27(12) 2_646 .
O4 Cd1 O2 96.83(10) 3_567 1_554
N3 Cd1 O2 78.62(11) 2_646 1_554
N1 Cd1 O2 99.67(11) . 1_554
O4 Cd1 O1 88.22(10) 3_567 .
N3 Cd1 O1 80.22(10) 2_646 .
N1 Cd1 O1 100.20(11) . .
O2 Cd1 O1 158.27(10) 1_554 .
O4 Cd1 O6 167.19(10) 3_567 .
N3 Cd1 O6 89.22(11) 2_646 .
N1 Cd1 O6 80.38(11) . .
O2 Cd1 O6 95.65(10) 1_554 .
O1 Cd1 O6 79.11(10) . .
O1 S1 O3 108.96(16) . .
O1 S1 O4 111.12(17) . .
O3 S1 O4 109.42(17) . .
O1 S1 O2 109.78(17) . .
O3 S1 O2 109.22(17) . .
O4 S1 O2 108.31(17) . .
S1 O1 Cd1 130.97(16) . .
S1 O2 Cd1 125.81(16) . 1_556
Cd1 O6 H6A 125(3) . .
Cd1 O6 H6B 95(3) . .
H6A O6 H6B 107(3) . .
S1 O4 Cd1 129.86(17) . 3_567
C5 N1 C1 117.1(3) . .
C5 N1 Cd1 123.0(3) . .
C1 N1 Cd1 118.0(3) . .
C11 N2 C6 125.8(3) . .
C11 N2 H2N 124(3) . .
C6 N2 H2N 109(3) . .
C9 N3 C10 118.3(3) . .
C9 N3 Cd1 121.6(3) . 2_656
C10 N3 Cd1 120.0(3) . 2_656
O5 C11 N2 125.1(4) . .
O5 C11 C3 120.8(4) . .
N2 C11 C3 114.1(4) . .
N3 C9 C8 122.7(4) . .
N3 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C7 C6 C10 119.0(4) . .
C7 C6 N2 119.4(4) . .
C10 C6 N2 121.6(4) . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C1 C2 C3 118.6(4) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C2 C3 C4 118.6(4) . .
C2 C3 C11 122.4(4) . .
C4 C3 C11 119.0(4) . .
N1 C5 C4 122.6(4) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N1 C1 C2 123.8(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C6 C7 C8 118.5(4) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
N3 C10 C6 122.4(4) . .
N3 C10 H10 118.8 . .
C6 C10 H10 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.241(3) 3_567
Cd1 N3 2.308(3) 2_646
Cd1 N1 2.309(3) .
Cd1 O2 2.366(3) 1_554
Cd1 O1 2.387(3) .
Cd1 O6 2.403(3) .
S1 O1 1.470(3) .
S1 O3 1.474(3) .
S1 O4 1.474(3) .
S1 O2 1.481(3) .
O2 Cd1 2.366(3) 1_556
O6 H6A 0.848(19) .
O6 H6B 0.835(18) .
O4 Cd1 2.241(3) 3_567
O5 C11 1.216(5) .
N1 C5 1.343(5) .
N1 C1 1.346(5) .
N2 C11 1.352(5) .
N2 C6 1.415(5) .
N2 H2N 0.886(19) .
N3 C9 1.338(5) .
N3 C10 1.348(5) .
N3 Cd1 2.308(3) 2_656
C11 C3 1.503(6) .
C9 C8 1.378(6) .
C9 H9 0.9500 .
C6 C7 1.385(6) .
C6 C10 1.386(5) .
C4 C5 1.380(6) .
C4 C3 1.386(5) .
C4 H4 0.9500 .
C2 C1 1.368(6) .
C2 C3 1.382(6) .
C2 H2 0.9500 .
C8 C7 1.394(6) .
C8 H8 0.9500 .
C5 H5 0.9500 .
C1 H1 0.9500 .
C7 H7 0.9500 .
C10 H10 0.9500 .
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
N2 H2N O2 0.886(19) 2.17(2) 3.047(4) 170(4) 3_667
O6 H6B O3 0.835(18) 1.97(2) 2.767(4) 160(4) .
O6 H6A O3 0.848(19) 2.00(2) 2.809(4) 158(4) 3_667
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
O3 S1 O1 Cd1 -31.1(3) . .
O4 S1 O1 Cd1 89.6(2) . .
O2 S1 O1 Cd1 -150.6(2) . .
O4 Cd1 O1 S1 -122.8(2) 3_567 .
N3 Cd1 O1 S1 146.4(2) 2_646 .
N1 Cd1 O1 S1 -22.7(2) . .
O2 Cd1 O1 S1 133.1(2) 1_554 .
O6 Cd1 O1 S1 55.3(2) . .
O1 S1 O2 Cd1 -142.09(19) . 1_556
O3 S1 O2 Cd1 98.5(2) . 1_556
O4 S1 O2 Cd1 -20.6(2) . 1_556
O1 S1 O4 Cd1 30.1(3) . 3_567
O3 S1 O4 Cd1 150.5(2) . 3_567
O2 S1 O4 Cd1 -90.6(2) . 3_567
O4 Cd1 N1 C5 74.0(3) 3_567 .
N3 Cd1 N1 C5 -107.3(6) 2_646 .
O2 Cd1 N1 C5 172.8(3) 1_554 .
O1 Cd1 N1 C5 -16.0(3) . .
O6 Cd1 N1 C5 -93.0(3) . .
O4 Cd1 N1 C1 -122.0(3) 3_567 .
N3 Cd1 N1 C1 56.7(8) 2_646 .
O2 Cd1 N1 C1 -23.1(3) 1_554 .
O1 Cd1 N1 C1 148.0(3) . .
O6 Cd1 N1 C1 71.0(3) . .
C6 N2 C11 O5 1.7(7) . .
C6 N2 C11 C3 -176.3(4) . .
C10 N3 C9 C8 1.7(6) . .
Cd1 N3 C9 C8 178.4(3) 2_656 .
C11 N2 C6 C7 153.7(4) . .
C11 N2 C6 C10 -26.5(6) . .
N3 C9 C8 C7 -2.1(7) . .
C1 C2 C3 C4 -3.3(6) . .
C1 C2 C3 C11 177.1(4) . .
C5 C4 C3 C2 2.3(6) . .
C5 C4 C3 C11 -178.1(4) . .
O5 C11 C3 C2 138.3(4) . .
N2 C11 C3 C2 -43.6(6) . .
O5 C11 C3 C4 -41.3(6) . .
N2 C11 C3 C4 136.7(4) . .
C1 N1 C5 C4 -0.4(6) . .
Cd1 N1 C5 C4 163.8(3) . .
C3 C4 C5 N1 -0.4(6) . .
C5 N1 C1 C2 -0.7(6) . .
Cd1 N1 C1 C2 -165.7(3) . .
C3 C2 C1 N1 2.6(6) . .
C10 C6 C7 C8 1.0(6) . .
N2 C6 C7 C8 -179.2(4) . .
C9 C8 C7 C6 0.7(6) . .
C9 N3 C10 C6 0.1(6) . .
Cd1 N3 C10 C6 -176.7(3) 2_656 .
C7 C6 C10 N3 -1.4(6) . .
N2 C6 C10 N3 178.7(4) . .
