#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/66/2216684.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_2216684
loop_
_publ_author_name
'Huan-Yu Wang'
'Shan Gao'
'Li-Hua Huo'
'Jing-Gui Zhao'
_publ_section_title
Poly[(μ₃-acetylenedicarboxylato-κ⁴O,O':O'':O''')(1,10-phenanthroline-κ²N,N')cadmium(II)]
_journal_coeditor_code           NG2365
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2995
_journal_page_last               m2995
_journal_paper_doi               10.1107/S1600536807057340
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C4 O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C16 H8 Cd N2 O4'
_chemical_formula_sum            'C16 H8 Cd N2 O4'
_chemical_formula_weight         404.64
_chemical_name_systematic
;
Poly[(μ₃-acetylenedicarboxylato-κ⁴O,O':O'':
O''')(1,10-phenanthroline-κ²N,N')cadmium(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6365(19)
_cell_length_b                   17.140(3)
_cell_length_c                   8.4144(17)
_cell_measurement_reflns_used    11965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.18
_cell_volume                     1389.7(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13389
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2913
_reflns_number_total             3168
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2365.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:

'_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               2216684
_cod_database_fobs_code          2216684
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_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
Cd Cd1 0.216980(16) 0.149141(9) 0.29728(2) 0.03198(7) Uani d . 1
O O1 0.04393(18) 0.05514(11) 0.2587(2) 0.0491(4) Uani d . 1
O O2 0.22377(18) 0.01572(10) 0.4022(2) 0.0426(4) Uani d . 1
O O3 -0.20190(18) -0.20600(10) 0.4529(2) 0.0419(4) Uani d . 1
O O4 -0.06832(19) -0.25630(11) 0.2651(2) 0.0498(5) Uani d . 1
N N1 0.3193(2) 0.11138(11) 0.0587(2) 0.0357(4) Uani d . 1
N N2 0.45379(19) 0.16375(11) 0.3256(2) 0.0327(4) Uani d . 1
C C1 0.2543(3) 0.08390(16) -0.0704(3) 0.0477(6) Uani d . 1
H H1 0.1581 0.0797 -0.0696 0.057 Uiso calc R 1
C C2 0.3253(4) 0.06101(18) -0.2075(3) 0.0550(7) Uani d . 1
H H2 0.2767 0.0420 -0.2954 0.066 Uiso calc R 1
C C3 0.4649(3) 0.06691(16) -0.2103(3) 0.0521(7) Uani d . 1
H H3 0.5130 0.0520 -0.3006 0.062 Uiso calc R 1
C C4 0.5380(3) 0.09571(14) -0.0763(3) 0.0431(6) Uani d . 1
C C5 0.6862(3) 0.10271(18) -0.0697(4) 0.0568(8) Uani d . 1
H H5 0.7373 0.0912 -0.1599 0.068 Uiso calc R 1
C C6 0.7533(3) 0.12547(19) 0.0633(4) 0.0565(7) Uani d . 1
H H6 0.8497 0.1287 0.0648 0.068 Uiso calc R 1
C C7 0.6766(3) 0.14488(14) 0.2034(3) 0.0433(6) Uani d . 1
C C8 0.7421(3) 0.16644(18) 0.3470(4) 0.0529(7) Uani d . 1
H H8 0.8384 0.1681 0.3543 0.063 Uiso calc R 1
C C9 0.6646(3) 0.18468(17) 0.4740(4) 0.0511(7) Uani d . 1
H H9 0.7070 0.1975 0.5703 0.061 Uiso calc R 1
C C10 0.5198(3) 0.18415(14) 0.4597(3) 0.0409(5) Uani d . 1
H H10 0.4675 0.1986 0.5470 0.049 Uiso calc R 1
C C11 0.5307(2) 0.14312(12) 0.1989(3) 0.0332(5) Uani d . 1
C C12 0.4596(2) 0.11687(13) 0.0562(3) 0.0336(5) Uani d . 1
C C13 0.1090(2) 0.00483(13) 0.3364(3) 0.0352(5) Uani d . 1
C C14 0.0436(2) -0.07199(14) 0.3495(3) 0.0352(5) Uani d . 1
C C15 -0.0146(2) -0.13369(14) 0.3593(3) 0.0355(5) Uani d . 1
C C16 -0.1001(2) -0.20456(13) 0.3621(3) 0.0328(4) 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
O4 Cd1 N2 2 . 125.44(7) yes
O4 Cd1 O3 2 3_556 81.99(7) yes
N2 Cd1 O3 . 3_556 86.18(7) yes
O4 Cd1 N1 2 . 106.04(7) yes
N2 Cd1 N1 . . 72.05(7) yes
O3 Cd1 N1 3_556 . 157.58(7) yes
O4 Cd1 O1 2 . 90.75(7) yes
N2 Cd1 O1 . . 142.43(6) yes
O3 Cd1 O1 3_556 . 111.25(7) yes
N1 Cd1 O1 . . 89.86(7) yes
O4 Cd1 O2 2 . 141.24(6) yes
N2 Cd1 O2 . . 92.40(6) yes
O3 Cd1 O2 3_556 . 93.85(6) yes
N1 Cd1 O2 . . 92.37(6) yes
O1 Cd1 O2 . . 54.79(6) yes
O4 Cd1 C13 2 . 116.60(7) ?
N2 Cd1 C13 . . 117.95(7) ?
O3 Cd1 C13 3_556 . 104.21(6) ?
N1 Cd1 C13 . . 91.03(7) ?
O1 Cd1 C13 . . 27.40(7) ?
O2 Cd1 C13 . . 27.39(7) ?
C13 O1 Cd1 . . 92.90(14) ?
C13 O2 Cd1 . . 87.69(14) ?
C16 O3 Cd1 . 3_556 127.05(15) ?
C16 O4 Cd1 . 2_545 120.75(15) ?
C1 N1 C12 . . 118.1(2) ?
C1 N1 Cd1 . . 126.75(18) ?
C12 N1 Cd1 . . 115.14(15) ?
C10 N2 C11 . . 118.3(2) ?
C10 N2 Cd1 . . 125.24(16) ?
C11 N2 Cd1 . . 116.20(15) ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 119.3(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.0(2) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C12 C4 C3 . . 117.2(3) ?
C12 C4 C5 . . 119.6(3) ?
C3 C4 C5 . . 123.2(3) ?
C6 C5 C4 . . 121.7(3) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 120.2(3) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C11 C7 C8 . . 117.9(3) ?
C11 C7 C6 . . 119.8(3) ?
C8 C7 C6 . . 122.4(3) ?
C9 C8 C7 . . 119.7(3) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C8 C9 C10 . . 119.5(3) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
N2 C10 C9 . . 122.6(2) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N2 C11 C7 . . 122.0(2) ?
N2 C11 C12 . . 118.5(2) ?
C7 C11 C12 . . 119.5(2) ?
N1 C12 C4 . . 122.8(2) ?
N1 C12 C11 . . 118.1(2) ?
C4 C12 C11 . . 119.0(2) ?
O2 C13 O1 . . 124.6(2) ?
O2 C13 C14 . . 118.8(2) ?
O1 C13 C14 . . 116.6(2) ?
O2 C13 Cd1 . . 64.92(12) ?
O1 C13 Cd1 . . 59.70(12) ?
C14 C13 Cd1 . . 176.22(18) ?
C15 C14 C13 . . 177.6(3) ?
C14 C15 C16 . . 173.2(3) ?
O4 C16 O3 . . 125.9(2) ?
O4 C16 C15 . . 115.9(2) ?
O3 C16 C15 . . 118.0(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 O4 2 2.2219(17) yes
Cd1 N2 . 2.3052(19) yes
Cd1 O3 3_556 2.3227(18) yes
Cd1 N1 . 2.339(2) yes
Cd1 O1 . 2.3386(18) yes
Cd1 O2 . 2.4520(18) yes
Cd1 C13 . 2.705(2) ?
O1 C13 . 1.246(3) ?
O2 C13 . 1.246(3) ?
O3 C16 . 1.251(3) ?
O3 Cd1 3_556 2.3227(18) ?
O4 C16 . 1.246(3) ?
O4 Cd1 2_545 2.2219(17) ?
N1 C1 . 1.334(3) ?
N1 C12 . 1.355(3) ?
N2 C10 . 1.335(3) ?
N2 C11 . 1.352(3) ?
C1 C2 . 1.404(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.350(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.412(4) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.402(3) ?
C4 C5 . 1.433(4) ?
C5 C6 . 1.344(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.438(4) ?
C6 H6 . 0.9300 ?
C7 C11 . 1.406(3) ?
C7 C8 . 1.405(4) ?
C8 C9 . 1.348(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.399(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.448(3) ?
C13 C14 . 1.464(3) ?
C14 C15 . 1.200(3) ?
C15 C16 . 1.468(3) ?
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_site_symmetry_1
_geom_torsion
O4 Cd1 O1 C13 2 -161.44(15)
N2 Cd1 O1 C13 . 33.1(2)
O3 Cd1 O1 C13 3_556 -79.74(15)
N1 Cd1 O1 C13 . 92.52(15)
O2 Cd1 O1 C13 . -0.48(13)
O4 Cd1 O2 C13 2 31.88(18)
N2 Cd1 O2 C13 . -159.79(14)
O3 Cd1 O2 C13 3_556 113.87(14)
N1 Cd1 O2 C13 . -87.67(14)
O1 Cd1 O2 C13 . 0.48(13)
O4 Cd1 N1 C1 2 -59.1(2)
N2 Cd1 N1 C1 . 178.1(2)
O3 Cd1 N1 C1 3_556 -167.56(19)
O1 Cd1 N1 C1 . 31.6(2)
O2 Cd1 N1 C1 . 86.4(2)
C13 Cd1 N1 C1 . 59.0(2)
O4 Cd1 N1 C12 2 122.60(16)
N2 Cd1 N1 C12 . -0.16(15)
O3 Cd1 N1 C12 3_556 14.1(3)
O1 Cd1 N1 C12 . -146.67(16)
O2 Cd1 N1 C12 . -91.92(16)
C13 Cd1 N1 C12 . -119.29(16)
O4 Cd1 N2 C10 2 87.7(2)
O3 Cd1 N2 C10 3_556 10.37(19)
N1 Cd1 N2 C10 . -175.0(2)
O1 Cd1 N2 C10 . -110.2(2)
O2 Cd1 N2 C10 . -83.33(19)
C13 Cd1 N2 C10 . -93.70(19)
O4 Cd1 N2 C11 2 -98.38(16)
O3 Cd1 N2 C11 3_556 -175.73(16)
N1 Cd1 N2 C11 . -1.15(15)
O1 Cd1 N2 C11 . 63.7(2)
O2 Cd1 N2 C11 . 90.56(15)
C13 Cd1 N2 C11 . 80.20(16)
C12 N1 C1 C2 . -0.3(4)
Cd1 N1 C1 C2 . -178.5(2)
N1 C1 C2 C3 . -0.1(4)
C1 C2 C3 C4 . 0.1(4)
C2 C3 C4 C12 . 0.3(4)
C2 C3 C4 C5 . 179.2(3)
C12 C4 C5 C6 . 3.4(4)
C3 C4 C5 C6 . -175.5(3)
C4 C5 C6 C7 . -1.1(5)
C5 C6 C7 C11 . -2.6(4)
C5 C6 C7 C8 . 177.8(3)
C11 C7 C8 C9 . -0.1(4)
C6 C7 C8 C9 . 179.4(3)
C7 C8 C9 C10 . -1.9(4)
C11 N2 C10 C9 . -0.2(4)
Cd1 N2 C10 C9 . 173.54(19)
C8 C9 C10 N2 . 2.2(4)
C10 N2 C11 C7 . -1.9(3)
Cd1 N2 C11 C7 . -176.29(17)
C10 N2 C11 C12 . 176.7(2)
Cd1 N2 C11 C12 . 2.3(2)
C8 C7 C11 N2 . 2.2(4)
C6 C7 C11 N2 . -177.4(2)
C8 C7 C11 C12 . -176.4(2)
C6 C7 C11 C12 . 4.0(4)
C1 N1 C12 C4 . 0.7(3)
Cd1 N1 C12 C4 . 179.14(17)
C1 N1 C12 C11 . -177.1(2)
Cd1 N1 C12 C11 . 1.4(2)
C3 C4 C12 N1 . -0.7(3)
C5 C4 C12 N1 . -179.6(2)
C3 C4 C12 C11 . 177.0(2)
C5 C4 C12 C11 . -1.9(3)
N2 C11 C12 N1 . -2.5(3)
C7 C11 C12 N1 . 176.1(2)
N2 C11 C12 C4 . 179.7(2)
C7 C11 C12 C4 . -1.7(3)
Cd1 O2 C13 O1 . -0.9(2)
Cd1 O2 C13 C14 . 179.21(18)
Cd1 O1 C13 O2 . 0.9(3)
Cd1 O1 C13 C14 . -179.17(17)
O4 Cd1 C13 O2 2 -158.30(13)
N2 Cd1 C13 O2 . 23.00(15)
O3 Cd1 C13 O2 3_556 -70.25(14)
N1 Cd1 C13 O2 . 93.15(14)
O1 Cd1 C13 O2 . -179.2(2)
O4 Cd1 C13 O1 2 20.85(17)
N2 Cd1 C13 O1 . -157.85(14)
O3 Cd1 C13 O1 3_556 108.90(15)
N1 Cd1 C13 O1 . -87.69(15)
O2 Cd1 C13 O1 . 179.2(2)
Cd1 O4 C16 O3 2_545 13.0(4)
Cd1 O4 C16 C15 2_545 -162.39(16)
Cd1 O3 C16 O4 3_556 149.4(2)
Cd1 O3 C16 C15 3_556 -35.3(3)
