#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:22:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179575 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/40/4504042.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_4504042
loop_
_publ_author_name
'Wu, Chuan-De'
'Ayyappan, Ponnaiyan'
'Evans, Owen R.'
'Lin, Wenbin'
_publ_section_title
;
 Synthesis and X-ray Structures of Cadmium Coordination Polymers Based on
 New Pyridine−Carboxylate and Imidazole−Carboxylate Linkers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1690
_journal_paper_doi               10.1021/cg060677j
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C32 H24 Cd N2 O4'
_chemical_formula_weight         612.93
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.249(3)
_cell_length_b                   14.977(6)
_cell_length_c                   15.755(9)
_cell_measurement_reflns_used    13516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.88
_cell_volume                     1234.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13516
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             620
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0241
_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)+(0.0340P)²+0.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2458
_reflns_number_total             2974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060677jsi20061004_094401.cif
_cod_data_source_block           new2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504042
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 0.5000 0.5000 0.0000 0.01902(7) Uani 1 2 d S
O1 O 0.7879(2) -0.42346(9) 0.09592(8) 0.0234(3) Uani 1 1 d .
O2 O 1.1666(3) -0.49086(8) 0.08578(9) 0.0220(3) Uani 1 1 d .
N1 N 0.6077(3) 0.35560(10) 0.05186(10) 0.0220(3) Uani 1 1 d .
C1 C 0.8298(4) 0.34143(12) 0.09767(13) 0.0270(4) Uani 1 1 d .
H1 H 0.9257 0.3908 0.1164 0.032 Uiso 1 1 calc R
C2 C 0.9243(4) 0.25775(13) 0.11861(14) 0.0281(4) Uani 1 1 d .
H2 H 1.0794 0.2521 0.1511 0.034 Uiso 1 1 calc R
C3 C 0.7889(4) 0.18143(12) 0.09146(13) 0.0243(4) Uani 1 1 d .
C4 C 0.5558(4) 0.19682(13) 0.04516(14) 0.0295(4) Uani 1 1 d .
H4 H 0.4549 0.1487 0.0260 0.035 Uiso 1 1 calc R
C5 C 0.4731(4) 0.28281(13) 0.02744(14) 0.0275(4) Uani 1 1 d .
H5 H 0.3155 0.2906 -0.0030 0.033 Uiso 1 1 calc R
C6 C 0.8841(4) 0.09056(13) 0.10835(14) 0.0282(4) Uani 1 1 d .
H6 H 0.7932 0.0437 0.0817 0.034 Uiso 1 1 calc R
C7 C 1.0905(4) 0.07034(13) 0.15886(14) 0.0281(4) Uani 1 1 d .
H7 H 1.1750 0.1183 0.1859 0.034 Uiso 1 1 calc R
C8 C 1.2024(4) -0.01785(13) 0.17754(13) 0.0245(4) Uani 1 1 d .
C9 C 1.0865(4) -0.09787(13) 0.14967(12) 0.0236(4) Uani 1 1 d .
H9 H 0.9312 -0.0958 0.1169 0.028 Uiso 1 1 calc R
C10 C 1.1969(3) -0.18058(12) 0.16955(12) 0.0214(4) Uani 1 1 d .
C11 C 1.4320(4) -0.18244(13) 0.21813(13) 0.0253(4) Uani 1 1 d .
H11 H 1.5106 -0.2369 0.2311 0.030 Uiso 1 1 calc R
C12 C 1.5489(4) -0.10422(13) 0.24701(13) 0.0266(4) Uani 1 1 d .
H12 H 1.7047 -0.1063 0.2795 0.032 Uiso 1 1 calc R
C13 C 1.4338(4) -0.02282(14) 0.22750(14) 0.0268(4) Uani 1 1 d .
H13 H 1.5120 0.0295 0.2480 0.032 Uiso 1 1 calc R
C14 C 1.0629(3) -0.26303(12) 0.14242(12) 0.0223(4) Uani 1 1 d .
H14 H 0.8868 -0.2594 0.1305 0.027 Uiso 1 1 calc R
C15 C 1.1704(3) -0.34251(12) 0.13333(12) 0.0220(4) Uani 1 1 d .
H15 H 1.3455 -0.3474 0.1471 0.026 Uiso 1 1 calc R
C16 C 1.0296(3) -0.42451(11) 0.10259(11) 0.0194(4) Uani 1 1 d .
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
O2 Cd1 O2 180.0 3_755 1_465
O2 Cd1 O1 85.78(6) 3_755 1_565
O2 Cd1 O1 94.22(6) 1_465 1_565
O2 Cd1 O1 94.22(6) 3_755 3_655
O2 Cd1 O1 85.78(6) 1_465 3_655
O1 Cd1 O1 180.0 1_565 3_655
O2 Cd1 N1 91.35(5) 3_755 3_665
O2 Cd1 N1 88.65(5) 1_465 3_665
O1 Cd1 N1 84.25(6) 1_565 3_665
O1 Cd1 N1 95.75(6) 3_655 3_665
O2 Cd1 N1 88.65(5) 3_755 .
O2 Cd1 N1 91.35(5) 1_465 .
O1 Cd1 N1 95.75(6) 1_565 .
O1 Cd1 N1 84.25(6) 3_655 .
N1 Cd1 N1 180.00(7) 3_665 .
C16 O1 Cd1 129.57(12) . 1_545
C16 O2 Cd1 129.87(11) . 1_645
C1 N1 C5 116.30(16) . .
C1 N1 Cd1 120.37(12) . .
C5 N1 Cd1 122.63(12) . .
N1 C1 C2 123.70(17) . .
C1 C2 C3 120.44(18) . .
C4 C3 C2 115.46(17) . .
C4 C3 C6 121.39(17) . .
C2 C3 C6 123.14(17) . .
C5 C4 C3 120.61(18) . .
N1 C5 C4 123.45(17) . .
C7 C6 C3 124.79(18) . .
C6 C7 C8 128.39(18) . .
C13 C8 C9 117.93(18) . .
C13 C8 C7 118.56(18) . .
C9 C8 C7 123.49(18) . .
C10 C9 C8 121.93(17) . .
C9 C10 C11 118.27(17) . .
C9 C10 C14 120.11(16) . .
C11 C10 C14 121.58(16) . .
C12 C11 C10 120.79(17) . .
C11 C12 C13 119.92(17) . .
C12 C13 C8 121.12(18) . .
C15 C14 C10 125.92(17) . .
C14 C15 C16 124.56(16) . .
O1 C16 O2 125.09(16) . .
O1 C16 C15 118.94(16) . .
O2 C16 C15 115.97(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2986(17) 3_755
Cd1 O2 2.2986(17) 1_465
Cd1 O1 2.3489(15) 1_565
Cd1 O1 2.3489(15) 3_655
Cd1 N1 2.3645(17) 3_665
Cd1 N1 2.3645(17) .
O1 C16 1.264(2) .
O1 Cd1 2.3489(15) 1_545
O2 C16 1.267(2) .
O2 Cd1 2.2986(17) 1_645
N1 C1 1.338(2) .
N1 C5 1.339(2) .
C1 C2 1.378(3) .
C2 C3 1.395(3) .
C3 C4 1.393(3) .
C3 C6 1.467(3) .
C4 C5 1.381(3) .
C6 C7 1.327(3) .
C7 C8 1.466(3) .
C8 C13 1.396(3) .
C8 C9 1.399(3) .
C9 C10 1.393(3) .
C10 C11 1.399(3) .
C10 C14 1.468(3) .
C11 C12 1.383(3) .
C12 C13 1.384(3) .
C14 C15 1.330(3) .
C15 C16 1.494(2) .
