#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/61/2206108.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_2206108
loop_
_publ_author_name
'Xin-Long Wang'
'Chao Qin'
'En-Bo Wang'
_publ_section_title
Poly[[(1,10-phenanthroline-κ²N,N')cadmium(II)]-μ₃-pyridine-3,4-dicarboxylato-κ⁵N:O,O':O'',O''']
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1234
_journal_page_last               m1236
_journal_paper_doi               10.1107/S1600536805016016
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C7 H3 N O4) (C12 H8 N2)]'
_chemical_formula_moiety         'C19 H11 Cd N3 O4'
_chemical_formula_sum            'C19 H11 Cd N3 O4'
_chemical_formula_weight         457.71
_chemical_name_systematic
;
Poly[[(1,10-phenanthroline-κ²N,N')cadmium(II)]-μ₃-pyridine-3,4-
dicarboxylato-κ⁵N:O,O':O'',O''']
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5743(15)
_cell_length_b                   9.4265(19)
_cell_length_c                   23.070(5)
_cell_measurement_reflns_used    15350
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1626.1(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    CrystalStructure
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      283(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15350
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.065P)²+0.473P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                3190
_reflns_number_total             3700
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206108
_cod_database_fobs_code          2206108
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_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
_atom_site_type_symbol
Cd1 0.37207(3) 0.76117(2) 0.151228(8) 0.02174(9) Uani d . 1 Cd
C1 -0.0009(4) 0.5994(3) 0.15162(12) 0.0239(6) Uani d . 1 C
H1A -0.0416 0.6587 0.1201 0.029 Uiso calc R 1 H
C2 -0.1268(3) 0.5481(3) 0.18443(11) 0.0207(5) Uani d . 1 C
C3 -0.0634(4) 0.4615(3) 0.23177(11) 0.0229(5) Uani d . 1 C
C4 0.1166(4) 0.4230(4) 0.24080(13) 0.0315(7) Uani d . 1 C
H4A 0.1604 0.3603 0.2708 0.038 Uiso calc R 1 H
C5 0.2287(4) 0.4777(3) 0.20540(13) 0.0290(6) Uani d . 1 C
H5A 0.3480 0.4498 0.2117 0.035 Uiso calc R 1 H
C6 -0.3151(4) 0.6025(3) 0.16794(13) 0.0262(6) Uani d . 1 C
C7 -0.1784(4) 0.4031(3) 0.27446(12) 0.0256(6) Uani d . 1 C
C8 0.4989(5) 1.0964(4) 0.15025(14) 0.0368(7) Uani d . 1 C
H8A 0.5467 1.0781 0.1892 0.044 Uiso calc R 1 H
C9 0.5082(6) 1.2336(4) 0.12965(18) 0.0421(9) Uani d . 1 C
H9A 0.5612 1.3051 0.1543 0.051 Uiso calc R 1 H
C10 0.4388(5) 1.2622(4) 0.07288(18) 0.0400(8) Uani d . 1 C
H10A 0.4470 1.3532 0.0580 0.048 Uiso calc R 1 H
C11 0.3545(4) 1.1537(4) 0.03669(13) 0.0303(6) Uani d . 1 C
C12 0.2740(5) 1.1775(4) -0.02318(14) 0.0391(8) Uani d . 1 C
H12A 0.2780 1.2676 -0.0393 0.047 Uiso calc R 1 H
C13 0.1931(5) 1.0716(4) -0.05628(13) 0.0405(8) Uani d . 1 C
H13A 0.1419 1.0894 -0.0950 0.049 Uiso calc R 1 H
C14 0.1845(4) 0.9320(4) -0.03286(12) 0.0323(7) Uani d . 1 C
C15 0.1030(5) 0.8183(5) -0.06584(14) 0.0462(9) Uani d . 1 C
H15A 0.0472 0.8326 -0.1043 0.055 Uiso calc R 1 H
C16 0.1057(6) 0.6866(5) -0.04139(17) 0.0523(10) Uani d . 1 C
H16A 0.0555 0.6097 -0.0633 0.063 Uiso calc R 1 H
C17 0.1847(5) 0.6691(4) 0.01677(15) 0.0412(8) Uani d . 1 C
H17A 0.1843 0.5791 0.0333 0.049 Uiso calc R 1 H
C18 0.2634(4) 0.9035(3) 0.02590(12) 0.0255(6) Uani d . 1 C
C19 0.3495(4) 1.0176(3) 0.06115(11) 0.0249(6) Uani d . 1 C
N1 0.2603(4) 0.7735(3) 0.04983(11) 0.0285(6) Uani d . 1 N
N2 0.4256(3) 0.9895(3) 0.11747(10) 0.0272(5) Uani d . 1 N
N3 0.1734(3) 0.5698(3) 0.16210(11) 0.0264(5) Uani d . 1 N
O1 -0.1087(3) 0.3984(3) 0.32719(10) 0.0421(6) Uani d . 1 O
O2 -0.3306(3) 0.3581(3) 0.25541(9) 0.0389(6) Uani d . 1 O
O3 -0.3819(3) 0.6673(3) 0.20630(12) 0.0475(7) Uani d . 1 O
O4 -0.3912(3) 0.5872(4) 0.11662(11) 0.0510(7) Uani d . 1 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Cd1 N2 1_655 . 112.03(10)
O3 Cd1 N1 1_655 . 135.17(9)
N2 Cd1 N1 . . 71.31(9)
O3 Cd1 N3 1_655 . 97.00(10)
N2 Cd1 N3 . . 150.82(9)
N1 Cd1 N3 . . 90.51(9)
O3 Cd1 O2 1_655 2 81.90(8)
N2 Cd1 O2 . 2 90.16(9)
N1 Cd1 O2 . 2 142.30(9)
N3 Cd1 O2 . 2 91.06(9)
O3 Cd1 O1 1_655 2 134.80(8)
N2 Cd1 O1 . 2 77.08(9)
N1 Cd1 O1 . 2 90.03(9)
N3 Cd1 O1 . 2 80.41(9)
O2 Cd1 O1 2 2 53.23(8)
O3 Cd1 O4 1_655 1_655 52.38(8)
N2 Cd1 O4 . 1_655 107.89(9)
N1 Cd1 O4 . 1_655 83.37(9)
N3 Cd1 O4 . 1_655 91.84(9)
O2 Cd1 O4 2 1_655 134.20(8)
O1 Cd1 O4 2 1_655 169.80(8)
N3 C1 C2 . . 124.9(3)
N3 C1 H1A . . 117.6
C2 C1 H1A . . 117.6
C3 C2 C1 . . 116.8(2)
C3 C2 C6 . . 126.5(2)
C1 C2 C6 . . 116.5(2)
C2 C3 C4 . . 118.6(2)
C2 C3 C7 . . 124.2(2)
C4 C3 C7 . . 117.2(2)
C5 C4 C3 . . 119.8(3)
C5 C4 H4A . . 120.1
C3 C4 H4A . . 120.1
N3 C5 C4 . . 122.6(3)
N3 C5 H5A . . 118.7
C4 C5 H5A . . 118.7
O4 C6 O3 . . 123.7(3)
O4 C6 C2 . . 118.6(3)
O3 C6 C2 . . 117.5(3)
O2 C7 O1 . . 123.9(3)
O2 C7 C3 . . 119.4(3)
O1 C7 C3 . . 116.6(3)
N2 C8 C9 . . 123.6(3)
N2 C8 H8A . . 118.2
C9 C8 H8A . . 118.2
C10 C9 C8 . . 118.9(3)
C10 C9 H9A . . 120.5
C8 C9 H9A . . 120.5
C9 C10 C11 . . 119.8(3)
C9 C10 H10A . . 120.1
C11 C10 H10A . . 120.1
C19 C11 C10 . . 117.7(3)
C19 C11 C12 . . 119.6(3)
C10 C11 C12 . . 122.7(3)
C13 C12 C11 . . 121.0(3)
C13 C12 H12A . . 119.5
C11 C12 H12A . . 119.5
C12 C13 C14 . . 120.9(3)
C12 C13 H13A . . 119.5
C14 C13 H13A . . 119.5
C15 C14 C18 . . 117.2(3)
C15 C14 C13 . . 122.9(3)
C18 C14 C13 . . 119.9(3)
C16 C15 C14 . . 119.8(3)
C16 C15 H15A . . 120.1
C14 C15 H15A . . 120.1
C15 C16 C17 . . 118.9(4)
C15 C16 H16A . . 120.5
C17 C16 H16A . . 120.5
N1 C17 C16 . . 123.4(4)
N1 C17 H17A . . 118.3
C16 C17 H17A . . 118.3
N1 C18 C14 . . 122.2(3)
N1 C18 C19 . . 119.0(2)
C14 C18 C19 . . 118.9(3)
N2 C19 C11 . . 121.8(3)
N2 C19 C18 . . 118.6(3)
C11 C19 C18 . . 119.6(3)
C17 N1 C18 . . 118.5(3)
C17 N1 Cd1 . . 126.2(2)
C18 N1 Cd1 . . 115.1(2)
C8 N2 C19 . . 118.1(3)
C8 N2 Cd1 . . 125.9(2)
C19 N2 Cd1 . . 115.2(2)
C1 N3 C5 . . 117.0(2)
C1 N3 Cd1 . . 116.4(2)
C5 N3 Cd1 . . 116.2(2)
C7 O1 Cd1 . 2_545 89.16(19)
C7 O2 Cd1 . 2_545 93.40(17)
C6 O3 Cd1 . 1_455 100.6(2)
C6 O4 Cd1 . 1_455 82.8(2)
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
Cd1 N1 . 2.360(3) y
Cd1 N2 . 2.346(3) y
Cd1 N3 . 2.388(3) y
Cd1 O1 2 2.494(3) y
Cd1 O2 2 2.406(2) y
Cd1 O3 1_655 2.262(3) y
Cd1 O4 1_655 2.645(3) y
C1 N3 . 1.333(4) ?
C1 C2 . 1.395(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.386(4) ?
C2 C6 . 1.506(4) ?
C3 C4 . 1.395(4) ?
C3 C7 . 1.518(4) ?
C4 C5 . 1.369(4) ?
C4 H4A . 0.9300 ?
C5 N3 . 1.339(4) ?
C5 H5A . 0.9300 ?
C6 O4 . 1.240(4) ?
C6 O3 . 1.247(4) ?
C7 O2 . 1.241(4) ?
C7 O1 . 1.247(4) ?
C8 N2 . 1.327(4) ?
C8 C9 . 1.384(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.358(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.408(5) ?
C10 H10A . 0.9300 ?
C11 C19 . 1.405(4) ?
C11 C12 . 1.436(4) ?
C12 C13 . 1.344(5) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.428(5) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.399(5) ?
C14 C18 . 1.417(4) ?
C15 C16 . 1.363(7) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.389(5) ?
C16 H16A . 0.9300 ?
C17 N1 . 1.318(4) ?
C17 H17A . 0.9300 ?
C18 N1 . 1.346(4) ?
C18 C19 . 1.440(4) ?
C19 N2 . 1.361(3) ?
O1 Cd1 2_545 2.494(2) ?
O2 Cd1 2_545 2.406(2) ?
O3 Cd1 1_455 2.262(3) ?
O4 Cd1 1_455 2.645(3) ?
