#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/64/2216497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2216497
loop_
_publ_author_name
'Mao-Liang Xu'
'Rui Zhou'
'Ge-Yang Wang'
_publ_section_title
catena-Poly[[(4,7-diphenyl-1,10-phenanthroline)cadmium(II)]-μ-4,4'-oxydibenzoato]
_journal_coeditor_code           HB2643
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3135
_journal_page_last               m3135
_journal_paper_doi               10.1107/S1600536807060266
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C14 H8 O5) (C24 H16 N2)]'
_chemical_formula_moiety         'C38 H24 Cd N2 O5'
_chemical_formula_sum            'C38 H24 Cd N2 O5'
_chemical_formula_weight         700.99
_chemical_name_systematic
;
catena-Poly[[(4,7-diphenyl-1,10-phenanthroline)cadmate(II)]-
μ-4,4'-oxydibenzoato]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.85(3)
_cell_angle_beta                 108.06(3)
_cell_angle_gamma                96.34(3)
_cell_formula_units_Z            2
_cell_length_a                   10.727(2)
_cell_length_b                   10.960(2)
_cell_length_c                   13.375(3)
_cell_measurement_reflns_used    13489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1480.0(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0286
_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)+(0.0406P)²+0.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                5903
_reflns_number_total             6675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2643.cif
_cod_data_source_block           I
_cod_original_cell_volume        1480.0(5)
_cod_database_code               2216497
_cod_database_fobs_code          2216497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.6637(2) 0.6060(2) 0.37389(18) 0.0332(5) Uani d . 1
H H1 0.6025 0.6403 0.3992 0.040 Uiso calc R 1
C C2 0.6826(2) 0.6458(2) 0.28126(19) 0.0372(5) Uani d . 1
H H2 0.6325 0.7038 0.2458 0.045 Uiso calc R 1
C C3 0.7738(2) 0.6007(2) 0.24197(18) 0.0318(5) Uani d . 1
C C4 0.8459(2) 0.5097(2) 0.29766(16) 0.0275(4) Uani d . 1
C C5 0.81712(19) 0.4713(2) 0.38772(16) 0.0253(4) Uani d . 1
C C6 0.88064(19) 0.3725(2) 0.44245(16) 0.0253(4) Uani d . 1
C C7 0.9048(2) 0.2453(2) 0.57706(19) 0.0371(5) Uani d . 1
H H7 0.8858 0.2229 0.6374 0.045 Uiso calc R 1
C C8 0.9903(2) 0.1811(2) 0.54251(19) 0.0369(5) Uani d . 1
H H8 1.0253 0.1161 0.5788 0.044 Uiso calc R 1
C C9 1.0240(2) 0.2131(2) 0.45465(17) 0.0308(5) Uani d . 1
C C10 0.97134(19) 0.3157(2) 0.40378(16) 0.0267(4) Uani d . 1
C C11 1.0081(2) 0.3666(2) 0.31927(17) 0.0301(4) Uani d . 1
H H11 1.0743 0.3356 0.2983 0.036 Uiso calc R 1
C C12 0.9485(2) 0.4592(2) 0.26896(17) 0.0299(4) Uani d . 1
H H12 0.9750 0.4907 0.2144 0.036 Uiso calc R 1
C C13 0.7934(2) 0.6468(2) 0.14384(18) 0.0349(5) Uani d . 1
C C14 0.7898(3) 0.5666(3) 0.05885(19) 0.0412(6) Uani d . 1
H H14 0.7792 0.4820 0.0639 0.049 Uiso calc R 1
C C15 0.8017(3) 0.6114(3) -0.0337(2) 0.0512(7) Uani d . 1
H H15 0.7994 0.5569 -0.0900 0.061 Uiso calc R 1
C C16 0.8167(3) 0.7360(3) -0.0418(2) 0.0557(8) Uani d . 1
H H16 0.8234 0.7657 -0.1041 0.067 Uiso calc R 1
C C17 0.8220(3) 0.8167(3) 0.0410(3) 0.0614(8) Uani d . 1
H H17 0.8343 0.9012 0.0355 0.074 Uiso calc R 1
C C18 0.8088(3) 0.7724(3) 0.1345(2) 0.0504(7) Uani d . 1
H H18 0.8104 0.8276 0.1901 0.061 Uiso calc R 1
C C19 1.1120(2) 0.1413(2) 0.4157(2) 0.0361(5) Uani d . 1
C C20 1.2313(3) 0.1185(2) 0.4854(2) 0.0439(6) Uani d . 1
H H20 1.2549 0.1472 0.5563 0.053 Uiso calc R 1
C C21 1.3154(3) 0.0535(3) 0.4503(3) 0.0588(8) Uani d . 1
H H21 1.3956 0.0395 0.4975 0.071 Uiso calc R 1
C C22 1.0767(3) 0.0942(3) 0.3104(2) 0.0471(6) Uani d . 1
H H22 0.9963 0.1071 0.2628 0.056 Uiso calc R 1
C C23 0.7171(2) 0.3036(2) 0.75097(18) 0.0351(5) Uani d . 1
C C24 0.7178(2) 0.2417(2) 0.84919(17) 0.0307(5) Uani d . 1
C C25 0.8257(2) 0.2671(3) 0.9397(2) 0.0407(6) Uani d . 1
H H25 0.9009 0.3168 0.9379 0.049 Uiso calc R 1
C C26 0.8232(3) 0.2194(3) 1.0335(2) 0.0436(6) Uani d . 1
H H26 0.8966 0.2353 1.0940 0.052 Uiso calc R 1
C C27 0.7100(3) 0.1480(2) 1.03528(19) 0.0380(5) Uani d . 1
C C28 0.6038(3) 0.1172(3) 0.9450(2) 0.0458(6) Uani d . 1
H H28 0.5299 0.0652 0.9465 0.055 Uiso calc R 1
C C29 0.6081(2) 0.1646(2) 0.85146(19) 0.0391(5) Uani d . 1
H H29 0.5366 0.1443 0.7901 0.047 Uiso calc R 1
C C31 0.6376(2) 0.1703(2) 1.18442(18) 0.0345(5) Uani d . 1
C C32 0.5706(3) 0.2679(3) 1.14457(18) 0.0397(6) Uani d . 1
H H32 0.5706 0.2943 1.0796 0.048 Uiso calc R 1
C C33 0.5040(2) 0.3251(2) 1.20322(17) 0.0355(5) Uani d . 1
H H33 0.4566 0.3885 1.1758 0.043 Uiso calc R 1
C C34 0.5063(2) 0.2900(2) 1.30192(17) 0.0322(5) Uani d . 1
C C35 0.5775(2) 0.1941(2) 1.34149(17) 0.0352(5) Uani d . 1
H H35 0.5822 0.1707 1.4083 0.042 Uiso calc R 1
C C36 0.6408(2) 0.1339(2) 1.28275(18) 0.0367(5) Uani d . 1
H H36 0.6858 0.0686 1.3091 0.044 Uiso calc R 1
C C37 0.4414(2) 0.3591(2) 1.36633(18) 0.0337(5) Uani d . 1
C C38 1.1620(4) 0.0279(3) 0.2767(3) 0.0639(9) Uani d . 1
H H38 1.1381 -0.0041 0.2067 0.077 Uiso calc R 1
C C30 1.2814(4) 0.0098(3) 0.3466(3) 0.0674(10) Uani d . 1
H H30 1.3392 -0.0324 0.3232 0.081 Uiso calc R 1
N N1 0.72926(17) 0.52138(18) 0.42724(14) 0.0282(4) Uani d . 1
N N2 0.84895(18) 0.33720(18) 0.52780(14) 0.0307(4) Uani d . 1
O O1 0.61682(18) 0.27675(19) 0.66971(14) 0.0464(4) Uani d . 1
O O2 0.81336(18) 0.3792(2) 0.75375(15) 0.0480(5) Uani d . 1
O O3 0.7058(2) 0.10611(19) 1.13135(14) 0.0493(5) Uani d . 1
O O4 0.48556(16) 0.3603(2) 1.46570(13) 0.0450(4) Uani d . 1
O O5 0.34624(19) 0.41474(19) 1.31991(14) 0.0474(5) Uani d . 1
Cd Cd1 0.690321(14) 0.434330(16) 0.577806(12) 0.02952(6) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 122.8(2) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 121.0(2) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 117.4(2) ?
C2 C3 C13 . . 119.7(2) ?
C4 C3 C13 . . 122.9(2) ?
C5 C4 C3 . . 117.90(19) ?
C5 C4 C12 . . 118.55(19) ?
C3 C4 C12 . . 123.5(2) ?
N1 C5 C4 . . 123.26(19) ?
N1 C5 C6 . . 116.80(18) ?
C4 C5 C6 . . 119.93(18) ?
N2 C6 C10 . . 122.72(19) ?
N2 C6 C5 . . 118.09(18) ?
C10 C6 C5 . . 119.19(18) ?
N2 C7 C8 . . 122.9(2) ?
N2 C7 H7 . . 118.5 ?
C8 C7 H7 . . 118.5 ?
C9 C8 C7 . . 120.6(2) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 117.7(2) ?
C8 C9 C19 . . 120.4(2) ?
C10 C9 C19 . . 122.0(2) ?
C6 C10 C9 . . 117.57(19) ?
C6 C10 C11 . . 118.70(19) ?
C9 C10 C11 . . 123.70(19) ?
C12 C11 C10 . . 121.3(2) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C4 . . 121.7(2) ?
C11 C12 H12 . . 119.2 ?
C4 C12 H12 . . 119.2 ?
C18 C13 C14 . . 118.6(2) ?
C18 C13 C3 . . 119.6(2) ?
C14 C13 C3 . . 121.7(2) ?
C13 C14 C15 . . 120.8(3) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C16 C15 C14 . . 119.9(3) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C17 C16 C15 . . 120.5(3) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C13 C18 C17 . . 120.1(3) ?
C13 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C22 . . 118.8(2) ?
C20 C19 C9 . . 119.6(2) ?
C22 C19 C9 . . 121.6(2) ?
C21 C20 C19 . . 120.5(3) ?
C21 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C30 C21 C20 . . 120.4(3) ?
C30 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C38 C22 C19 . . 119.9(3) ?
C38 C22 H22 . . 120.0 ?
C19 C22 H22 . . 120.0 ?
O2 C23 O1 . . 123.1(2) ?
O2 C23 C24 . . 118.9(2) ?
O1 C23 C24 . . 118.0(2) ?
O2 C23 Cd1 . . 63.71(13) ?
O1 C23 Cd1 . . 59.85(13) ?
C24 C23 Cd1 . . 172.07(15) ?
C29 C24 C25 . . 119.4(2) ?
C29 C24 C23 . . 120.4(2) ?
C25 C24 C23 . . 120.1(2) ?
C24 C25 C26 . . 120.8(2) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C27 C26 C25 . . 118.8(2) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
C28 C27 C26 . . 121.2(2) ?
C28 C27 O3 . . 120.4(2) ?
C26 C27 O3 . . 118.3(2) ?
C27 C28 C29 . . 119.3(2) ?
C27 C28 H28 . . 120.3 ?
C29 C28 H28 . . 120.3 ?
C24 C29 C28 . . 120.3(2) ?
C24 C29 H29 . . 119.8 ?
C28 C29 H29 . . 119.8 ?
C36 C31 O3 . . 116.4(2) ?
C36 C31 C32 . . 120.2(2) ?
O3 C31 C32 . . 123.4(2) ?
C33 C32 C31 . . 118.9(2) ?
C33 C32 H32 . . 120.5 ?
C31 C32 H32 . . 120.5 ?
C32 C33 C34 . . 121.6(2) ?
C32 C33 H33 . . 119.2 ?
C34 C33 H33 . . 119.2 ?
C33 C34 C35 . . 118.3(2) ?
C33 C34 C37 . . 120.3(2) ?
C35 C34 C37 . . 121.3(2) ?
C36 C35 C34 . . 120.7(2) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C35 C36 C31 . . 120.1(2) ?
C35 C36 H36 . . 119.9 ?
C31 C36 H36 . . 119.9 ?
O5 C37 O4 . . 122.7(2) ?
O5 C37 C34 . . 118.9(2) ?
O4 C37 C34 . . 118.4(2) ?
C30 C38 C22 . . 120.2(3) ?
C30 C38 H38 . . 119.9 ?
C22 C38 H38 . . 119.9 ?
C21 C30 C38 . . 120.2(3) ?
C21 C30 H30 . . 119.9 ?
C38 C30 H30 . . 119.9 ?
C1 N1 C5 . . 117.48(18) ?
C1 N1 Cd1 . . 125.23(14) ?
C5 N1 Cd1 . . 116.98(14) ?
C7 N2 C6 . . 118.40(19) ?
C7 N2 Cd1 . . 122.82(15) ?
C6 N2 Cd1 . . 118.71(14) ?
C23 O1 Cd1 . . 92.71(15) ?
C23 O2 Cd1 . . 89.37(15) ?
C31 O3 C27 . . 116.40(18) ?
C37 O4 Cd1 . 1_556 129.23(15) ?
C37 O5 Cd1 . 2_667 113.88(15) ?
O5 Cd1 O4 2_667 1_554 104.08(7) n
O5 Cd1 N2 2_667 . 146.36(7) n
O4 Cd1 N2 1_554 . 109.10(7) n
O5 Cd1 O1 2_667 . 93.21(7) n
O4 Cd1 O1 1_554 . 77.24(7) n
N2 Cd1 O1 . . 99.27(7) n
O5 Cd1 N1 2_667 . 108.40(7) n
O4 Cd1 N1 1_554 . 85.70(7) n
N2 Cd1 N1 . . 69.37(7) n
O1 Cd1 N1 . . 155.25(7) n
O5 Cd1 O2 2_667 . 79.43(7) n
O4 Cd1 O2 1_554 . 131.45(7) n
N2 Cd1 O2 . . 82.82(7) n
O1 Cd1 O2 . . 54.25(7) n
N1 Cd1 O2 . . 140.14(6) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.328(3) ?
C1 C2 . 1.399(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.371(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.426(3) ?
C3 C13 . 1.495(3) ?
C4 C5 . 1.406(3) ?
C4 C12 . 1.428(3) ?
C5 N1 . 1.365(3) ?
C5 C6 . 1.451(3) ?
C6 N2 . 1.350(3) ?
C6 C10 . 1.419(3) ?
C7 N2 . 1.328(3) ?
C7 C8 . 1.386(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.382(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.424(3) ?
C9 C19 . 1.485(3) ?
C10 C11 . 1.426(3) ?
C11 C12 . 1.356(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C18 . 1.385(4) ?
C13 C14 . 1.390(4) ?
C14 C15 . 1.390(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.371(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.366(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.404(4) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.387(4) ?
C19 C22 . 1.396(4) ?
C20 C21 . 1.384(4) ?
C20 H20 . 0.9300 ?
C21 C30 . 1.367(5) ?
C21 H21 . 0.9300 ?
C22 C38 . 1.392(4) ?
C22 H22 . 0.9300 ?
C23 O2 . 1.241(3) ?
C23 O1 . 1.264(3) ?
C23 C24 . 1.506(3) ?
C23 Cd1 . 2.740(2) ?
C24 C29 . 1.380(3) ?
C24 C25 . 1.382(4) ?
C25 C26 . 1.390(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.377(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.376(4) ?
C27 O3 . 1.398(3) ?
C28 C29 . 1.390(3) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
C31 C36 . 1.385(3) ?
C31 O3 . 1.386(3) ?
C31 C32 . 1.390(3) ?
C32 C33 . 1.384(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.387(3) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.397(3) ?
C34 C37 . 1.491(3) ?
C35 C36 . 1.375(3) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 O5 . 1.258(3) ?
C37 O4 . 1.264(3) ?
C38 C30 . 1.373(5) ?
C38 H38 . 0.9300 ?
C30 H30 . 0.9300 ?
Cd1 N1 . 2.4010(19) y
Cd1 N2 . 2.3474(19) y
Cd1 O1 . 2.372(2) y
Cd1 O2 . 2.457(2) y
Cd1 O4 1_554 2.2749(19) y
Cd1 O5 2_667 2.2389(19) y
