#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209640.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_7209640
loop_
_publ_author_name
'Liu, Guang-Zhen'
'Li, Xiao-Dong'
'Li, Xiao-Ling'
'Wang, Li-Ya'
_publ_section_title
;
 Structural and fluorescent regulation of Cd(ii) coordination polymers
 with homoterephthalate by N-donor second ligands
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2428
_journal_paper_doi               10.1039/c3ce26781d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C9 H2 Cd O5'
_chemical_formula_weight         302.51
_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                 109.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7549(19)
_cell_length_b                   12.012(2)
_cell_length_c                   7.6348(14)
_cell_measurement_reflns_used    5246
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.63
_cell_volume                     930.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6735
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_correction_T_min  0.5122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0156
_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)+(0.0221P)²+0.4795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                1631
_reflns_number_total             1729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26781d.txt
_cod_data_source_block           a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7209640
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 0.466181(13) 0.292374(11) 0.143696(18) 0.02013(7) Uani 1 1 d .
O1 O 0.52643(14) 0.15512(12) -0.04752(19) 0.0282(3) Uani 1 1 d .
O2 O 0.62223(15) 0.14954(13) 0.2523(2) 0.0319(4) Uani 1 1 d .
O3 O 1.26592(15) 0.26737(14) 0.1513(2) 0.0329(4) Uani 1 1 d .
O4 O 1.34211(13) 0.12934(12) 0.3530(2) 0.0273(3) Uani 1 1 d .
O5W O 0.62209(14) 0.40440(12) 0.1010(2) 0.0290(3) Uani 1 1 d .
H1W H 0.6240 0.3925 -0.0078 0.043 Uiso 1 1 d R
H2W H 0.6361 0.4729 0.1283 0.043 Uiso 1 1 d R
C1 C 0.61382(18) 0.11457(16) 0.0945(3) 0.0197(4) Uani 1 1 d .
C2 C 0.70863(19) 0.02701(17) 0.0730(3) 0.0239(4) Uani 1 1 d .
H2A H 0.6791 0.0004 -0.0541 0.029 Uiso 1 1 calc R
H2B H 0.7084 -0.0356 0.1531 0.029 Uiso 1 1 calc R
C3 C 0.84814(19) 0.07135(16) 0.1211(3) 0.0209(4) Uani 1 1 d .
C4 C 0.8760(2) 0.16522(18) 0.0333(3) 0.0285(5) Uani 1 1 d .
H4 H 0.8076 0.2040 -0.0520 0.034 Uiso 1 1 calc R
C5 C 1.0045(2) 0.20127(17) 0.0718(3) 0.0268(5) Uani 1 1 d .
H5 H 1.0217 0.2634 0.0109 0.032 Uiso 1 1 calc R
C6 C 1.10861(19) 0.14536(16) 0.2012(3) 0.0204(4) Uani 1 1 d .
C7 C 1.0804(2) 0.05251(18) 0.2906(3) 0.0288(5) Uani 1 1 d .
H7 H 1.1485 0.0145 0.3777 0.035 Uiso 1 1 calc R
C8 C 0.9517(2) 0.01640(18) 0.2505(3) 0.0288(5) Uani 1 1 d .
H8 H 0.9344 -0.0457 0.3114 0.035 Uiso 1 1 calc R
C9 C 1.2475(2) 0.18309(17) 0.2388(3) 0.0220(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'
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
O3 Cd1 O5W 150.26(6) 1_455 .
O3 Cd1 O1 87.53(6) 1_455 4_566
O5W Cd1 O1 90.77(5) . 4_566
O3 Cd1 O2 118.89(6) 1_455 .
O5W Cd1 O2 90.47(6) . .
O1 Cd1 O2 85.02(5) 4_566 .
O3 Cd1 O4 79.97(5) 1_455 4_465
O5W Cd1 O4 80.99(5) . 4_465
O1 Cd1 O4 136.51(5) 4_566 4_465
O2 Cd1 O4 137.21(5) . 4_465
O3 Cd1 O1 112.49(6) 1_455 .
O5W Cd1 O1 87.67(5) . .
O1 Cd1 O1 139.15(6) 4_566 .
O2 Cd1 O1 54.20(5) . .
O4 Cd1 O1 83.45(5) 4_465 .
C1 O1 Cd1 148.18(13) . 4_565
C1 O1 Cd1 90.95(11) . .
Cd1 O1 Cd1 112.74(6) 4_565 .
C1 O2 Cd1 95.15(12) . .
C9 O3 Cd1 116.79(13) . 1_655
C9 O4 Cd1 120.90(12) . 4_666
Cd1 O5W H1W 107.5 . .
Cd1 O5W H2W 128.5 . .
H1W O5W H2W 110.1 . .
O2 C1 O1 119.30(18) . .
O2 C1 C2 120.12(18) . .
O1 C1 C2 120.57(17) . .
C1 C2 C3 112.21(16) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C8 C3 C4 118.55(18) . .
C8 C3 C2 120.11(18) . .
C4 C3 C2 121.32(18) . .
C5 C4 C3 120.60(19) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.71(19) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 118.60(18) . .
C7 C6 C9 120.96(18) . .
C5 C6 C9 120.43(18) . .
C8 C7 C6 120.43(19) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C3 121.1(2) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
O3 C9 O4 122.50(19) . .
O3 C9 C6 117.58(18) . .
O4 C9 C6 119.91(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.1943(15) 1_455
Cd1 O5W 2.2560(14) .
Cd1 O1 2.3162(14) 4_566
Cd1 O2 2.3509(15) .
Cd1 O4 2.3733(14) 4_465
Cd1 O1 2.4280(15) .
O1 C1 1.273(2) .
O1 Cd1 2.3162(14) 4_565
O2 C1 1.251(2) .
O3 C9 1.264(3) .
O3 Cd1 2.1943(15) 1_655
O4 C9 1.275(2) .
O4 Cd1 2.3733(14) 4_666
O5W H1W 0.8500 .
O5W H2W 0.8500 .
C1 C2 1.511(3) .
C2 C3 1.518(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.387(3) .
C3 C4 1.394(3) .
C4 C5 1.384(3) .
C4 H4 0.9300 .
C5 C6 1.395(3) .
C5 H5 0.9300 .
C6 C7 1.392(3) .
C6 C9 1.495(3) .
C7 C8 1.385(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H1W O2 0.85 1.89 2.741(2) 173.9 4_565
O5W H2W O4 0.85 1.89 2.735(2) 170.7 2_755
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
O3 Cd1 O1 C1 -113.83(11) 1_455 .
O5W Cd1 O1 C1 88.69(11) . .
O1 Cd1 O1 C1 0.21(15) 4_566 .
O2 Cd1 O1 C1 -3.58(10) . .
O4 Cd1 O1 C1 169.88(11) 4_465 .
O3 Cd1 O1 Cd1 87.97(7) 1_455 4_565
O5W Cd1 O1 Cd1 -69.51(7) . 4_565
O1 Cd1 O1 Cd1 -157.99(5) 4_566 4_565
O2 Cd1 O1 Cd1 -161.77(9) . 4_565
O4 Cd1 O1 Cd1 11.69(6) 4_465 4_565
O3 Cd1 O2 C1 101.74(12) 1_455 .
O5W Cd1 O2 C1 -83.13(12) . .
O1 Cd1 O2 C1 -173.86(12) 4_566 .
O4 Cd1 O2 C1 -5.93(16) 4_465 .
O1 Cd1 O2 C1 3.66(11) . .
Cd1 O2 C1 O1 -6.49(19) . .
Cd1 O2 C1 C2 172.12(15) . .
Cd1 O1 C1 O2 145.7(2) 4_565 .
Cd1 O1 C1 O2 6.26(18) . .
Cd1 O1 C1 C2 -32.9(3) 4_565 .
Cd1 O1 C1 C2 -172.35(15) . .
O2 C1 C2 C3 -68.7(2) . .
O1 C1 C2 C3 109.9(2) . .
C1 C2 C3 C8 126.4(2) . .
C1 C2 C3 C4 -55.6(3) . .
C8 C3 C4 C5 1.3(3) . .
C2 C3 C4 C5 -176.7(2) . .
C3 C4 C5 C6 -0.9(3) . .
C4 C5 C6 C7 0.0(3) . .
C4 C5 C6 C9 178.5(2) . .
C5 C6 C7 C8 0.4(3) . .
C9 C6 C7 C8 -178.1(2) . .
C6 C7 C8 C3 0.1(4) . .
C4 C3 C8 C7 -0.9(3) . .
C2 C3 C8 C7 177.1(2) . .
Cd1 O3 C9 O4 16.1(3) 1_655 .
Cd1 O3 C9 C6 -162.53(13) 1_655 .
Cd1 O4 C9 O3 70.9(2) 4_666 .
Cd1 O4 C9 C6 -110.50(17) 4_666 .
C7 C6 C9 O3 179.31(19) . .
C5 C6 C9 O3 0.9(3) . .
C7 C6 C9 O4 0.6(3) . .
C5 C6 C9 O4 -177.82(19) . .
