#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027387.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027387
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Raj, S. Shnamuga Sundara'
'Xiong, Ren-Gen'
'Zuo, Jing-Lin'
'Yu, Zhi'
'You, Xiao-Zeng'
_publ_section_title
;
 A three-dimensional network coordination polymer,
 (terephthalato)(pyridine)cadmium, with blue fluorescent emission
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1915
_journal_paper_doi               10.1039/a902056j
_journal_year                    1999
_chemical_formula_sum            'C13 H9 Cd N O4'
_chemical_formula_weight         355.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 104.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9875(4)
_cell_length_b                   9.9995(2)
_cell_length_c                   7.84760(10)
_cell_measurement_reflns_used    4297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      1.37
_cell_volume                     1290.09(4)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        'SAINT (Siemens, 1996b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
; SHELXTL (Sheldrick, 1997)
  PARST (Nardelli, 1995) 
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer 
;
_diffrn_measurement_method       '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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5753
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.4717
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0263
_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)+(0.0229P)²+0.5981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                2075
_reflns_number_total             2389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902056jsup1.cif
_cod_data_source_block           xrgt1m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7027387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.5000 -0.017007(17) -0.2500 0.03689(7) Uani 1 2 d S
O1 O -0.40613(11) -0.18098(19) -0.2628(3) 0.0622(5) Uani 1 1 d .
O2 O -0.40964(10) -0.01616(15) -0.4486(2) 0.0494(4) Uani 1 1 d .
N1 N -0.5000 0.2111(2) -0.2500 0.0518(6) Uani 1 2 d S
C1 C -0.38022(11) -0.1258(2) -0.3793(3) 0.0443(4) Uani 1 1 d .
C2 C -0.31158(11) -0.18893(19) -0.4404(3) 0.0390(4) Uani 1 1 d .
C3 C -0.28463(12) -0.3163(2) -0.3814(3) 0.0467(5) Uani 1 1 d .
H3A H -0.3086 -0.3620 -0.2993 0.056 Uiso 1 1 d R
C4 C -0.22337(12) -0.3769(2) -0.4420(3) 0.0458(4) Uani 1 1 d .
H4A H -0.2049 -0.4649 -0.4018 0.055 Uiso 1 1 d R
C9 C -0.44989(19) 0.2787(3) -0.3235(4) 0.0698(8) Uani 1 1 d .
H9A H -0.4144 0.2291 -0.3779 0.084 Uiso 1 1 d R
C10 C -0.4476(3) 0.4171(3) -0.3229(5) 0.1112(18) Uani 1 1 d .
H10A H -0.4093 0.4639 -0.3724 0.133 Uiso 1 1 d R
C11 C -0.5000 0.4866(5) -0.2500 0.138(4) Uani 1 2 d S
H11A H -0.5000 0.5826 -0.2500 0.166 Uiso 1 2 d SR
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'
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
N1 Cd1 O1 135.30(5) . 2_454
N1 Cd1 O1 135.30(5) . .
O1 Cd1 O1 89.41(9) 2_454 .
N1 Cd1 O2 89.80(3) . .
O1 Cd1 O2 125.55(6) 2_454 .
O1 Cd1 O2 54.80(6) . .
N1 Cd1 O2 89.80(3) . 2_454
O1 Cd1 O2 54.80(6) 2_454 2_454
O1 Cd1 O2 125.55(6) . 2_454
O2 Cd1 O2 179.60(7) . 2_454
N1 Cd1 O2 82.37(3) . 6_556
O1 Cd1 O2 108.67(6) 2_454 6_556
O1 Cd1 O2 82.46(7) . 6_556
O2 Cd1 O2 105.56(6) . 6_556
O2 Cd1 O2 74.39(6) 2_454 6_556
N1 Cd1 O2 82.37(3) . 5_454
O1 Cd1 O2 82.46(7) 2_454 5_454
O1 Cd1 O2 108.67(6) . 5_454
O2 Cd1 O2 74.39(6) . 5_454
O2 Cd1 O2 105.56(6) 2_454 5_454
O2 Cd1 O2 164.73(7) 6_556 5_454
N1 Cd1 C1 113.59(5) . 2_454
O1 Cd1 C1 26.99(6) 2_454 2_454
O1 Cd1 C1 108.80(7) . 2_454
O2 Cd1 C1 152.53(6) . 2_454
O2 Cd1 C1 27.81(6) 2_454 2_454
O2 Cd1 C1 92.24(6) 6_556 2_454
O2 Cd1 C1 93.86(6) 5_454 2_454
N1 Cd1 C1 113.59(5) . .
O1 Cd1 C1 108.80(7) 2_454 .
O1 Cd1 C1 26.99(6) . .
O2 Cd1 C1 27.81(6) . .
O2 Cd1 C1 152.53(6) 2_454 .
O2 Cd1 C1 93.86(6) 6_556 .
O2 Cd1 C1 92.24(6) 5_454 .
C1 Cd1 C1 132.82(10) 2_454 .
C1 O1 Cd1 95.37(13) . .
C1 O2 Cd1 88.09(13) . .
C1 O2 Cd1 127.05(14) . 5_454
Cd1 O2 Cd1 105.61(6) . 5_454
C9 N1 C9 118.7(3) . 2_454
C9 N1 Cd1 120.63(17) . .
C9 N1 Cd1 120.63(17) 2_454 .
O1 C1 O2 121.72(18) . .
O1 C1 C2 119.7(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 Cd1 57.64(10) . .
O2 C1 Cd1 64.10(11) . .
C2 C1 Cd1 176.70(16) . .
C4 C2 C3 119.77(16) 7_444 .
C4 C2 C1 120.64(18) 7_444 .
C3 C2 C1 119.57(19) . .
C4 C3 C2 119.85(19) . .
C2 C4 C3 120.38(19) 7_444 .
N1 C9 C10 121.9(4) . .
C11 C10 C9 119.4(4) . .
C10 C11 C10 118.7(4) 2_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.281(2) .
Cd1 O1 2.3069(16) 2_454
Cd1 O1 2.3069(16) .
Cd1 O2 2.4474(17) .
Cd1 O2 2.4474(17) 2_454
Cd1 O2 2.4966(18) 6_556
Cd1 O2 2.4966(18) 5_454
Cd1 C1 2.7191(18) 2_454
Cd1 C1 2.7191(18) .
O1 C1 1.240(3) .
O2 C1 1.269(3) .
O2 Cd1 2.4966(18) 5_454
N1 C9 1.327(3) .
N1 C9 1.327(3) 2_454
C1 C2 1.506(2) .
C2 C4 1.384(3) 7_444
C2 C3 1.392(3) .
C3 C4 1.388(3) .
C4 C2 1.384(3) 7_444
C9 C10 1.385(4) .
C10 C11 1.363(5) .
C11 C10 1.363(5) 2_454
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
N1 Cd1 O1 C1 -43.10(18) . .
O1 Cd1 O1 C1 136.90(18) 2_454 .
O2 Cd1 O1 C1 0.95(13) . .
O2 Cd1 O1 C1 -178.81(13) 2_454 .
O2 Cd1 O1 C1 -114.17(15) 6_556 .
O2 Cd1 O1 C1 55.07(16) 5_454 .
C1 Cd1 O1 C1 156.03(12) 2_454 .
N1 Cd1 O2 C1 149.80(12) . .
O1 Cd1 O2 C1 -59.62(15) 2_454 .
O1 Cd1 O2 C1 -0.92(12) . .
O2 Cd1 O2 C1 149.80(13) 2_454 .
O2 Cd1 O2 C1 67.78(11) 6_556 .
O2 Cd1 O2 C1 -128.07(15) 5_454 .
C1 Cd1 O2 C1 -60.8(2) 2_454 .
N1 Cd1 O2 Cd1 -82.13(5) . 5_454
O1 Cd1 O2 Cd1 68.46(9) 2_454 5_454
O1 Cd1 O2 Cd1 127.15(9) . 5_454
O2 Cd1 O2 Cd1 -82.13(7) 2_454 5_454
O2 Cd1 O2 Cd1 -164.14(7) 6_556 5_454
O2 Cd1 O2 Cd1 0.0 5_454 5_454
C1 Cd1 O2 Cd1 67.29(13) 2_454 5_454
C1 Cd1 O2 Cd1 128.07(15) . 5_454
O1 Cd1 N1 C9 -154.17(15) 2_454 .
O1 Cd1 N1 C9 25.83(15) . .
O2 Cd1 N1 C9 -8.79(14) . .
O2 Cd1 N1 C9 171.21(14) 2_454 .
O2 Cd1 N1 C9 96.94(14) 6_556 .
O2 Cd1 N1 C9 -83.06(14) 5_454 .
C1 Cd1 N1 C9 -173.95(15) 2_454 .
C1 Cd1 N1 C9 6.05(15) . .
O1 Cd1 N1 C9 25.83(15) 2_454 2_454
O1 Cd1 N1 C9 -154.17(15) . 2_454
O2 Cd1 N1 C9 171.21(14) . 2_454
O2 Cd1 N1 C9 -8.79(14) 2_454 2_454
O2 Cd1 N1 C9 -83.06(14) 6_556 2_454
O2 Cd1 N1 C9 96.94(14) 5_454 2_454
C1 Cd1 N1 C9 6.05(15) 2_454 2_454
C1 Cd1 N1 C9 -173.95(15) . 2_454
Cd1 O1 C1 O2 -1.8(2) . .
Cd1 O1 C1 C2 177.73(16) . .
Cd1 O2 C1 O1 1.6(2) . .
Cd1 O2 C1 O1 -106.5(2) 5_454 .
Cd1 O2 C1 C2 -177.84(17) . .
Cd1 O2 C1 C2 74.0(2) 5_454 .
Cd1 O2 C1 Cd1 -108.19(14) 5_454 .
N1 Cd1 C1 O1 148.37(14) . .
O1 Cd1 C1 O1 -46.2(2) 2_454 .
O2 Cd1 C1 O1 -178.3(2) . .
O2 Cd1 C1 O1 2.1(2) 2_454 .
O2 Cd1 C1 O1 65.02(15) 6_556 .
O2 Cd1 C1 O1 -128.99(15) 5_454 .
C1 Cd1 C1 O1 -31.63(14) 2_454 .
N1 Cd1 C1 O2 -33.29(13) . .
O1 Cd1 C1 O2 132.15(13) 2_454 .
O1 Cd1 C1 O2 178.3(2) . .
O2 Cd1 C1 O2 -179.57(8) 2_454 .
O2 Cd1 C1 O2 -116.64(11) 6_556 .
O2 Cd1 C1 O2 49.35(14) 5_454 .
C1 Cd1 C1 O2 146.71(13) 2_454 .
N1 Cd1 C1 C2 112(3) . .
O1 Cd1 C1 C2 -83(3) 2_454 .
O1 Cd1 C1 C2 -37(3) . .
O2 Cd1 C1 C2 145(3) . .
O2 Cd1 C1 C2 -35(3) 2_454 .
O2 Cd1 C1 C2 28(3) 6_556 .
O2 Cd1 C1 C2 -166(3) 5_454 .
C1 Cd1 C1 C2 -68(3) 2_454 .
O1 C1 C2 C4 -173.9(2) . 7_444
O2 C1 C2 C4 5.6(3) . 7_444
Cd1 C1 C2 C4 -138(2) . 7_444
O1 C1 C2 C3 7.9(3) . .
O2 C1 C2 C3 -172.6(2) . .
Cd1 C1 C2 C3 43(3) . .
C4 C2 C3 C4 -0.5(4) 7_444 .
C1 C2 C3 C4 177.73(19) . .
C2 C3 C4 C2 0.5(4) . 7_444
C9 N1 C9 C10 1.1(2) 2_454 .
Cd1 N1 C9 C10 -178.9(2) . .
N1 C9 C10 C11 -2.2(4) . .
C9 C10 C11 C10 1.03(19) . 2_454
