#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:18:14 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563296.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_1563296
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Lv, Dong-Yu'
'Gao, Zhu-Qing'
'Liu, Jian-Zhao'
'Dou, Wei'
'Tang, Yu'
_publ_section_title
;
 Synthesis, structures, luminescent and magnetic properties of four
 coordination polymers with the flexible 1,3-phenylenediacetate ligands
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1016/j.jssc.2011.01.030
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C12 H15 Cd N O5'
_chemical_formula_sum            'C12 H15 Cd N O5'
_chemical_formula_weight         365.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.276(8)
_cell_angle_beta                 104.021(8)
_cell_angle_gamma                95.852(8)
_cell_formula_units_Z            2
_cell_length_a                   5.9591(11)
_cell_length_b                   9.846(2)
_cell_length_c                   11.761(2)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      3.12
_cell_volume                     648.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3400
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_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)+(0.0256P)²+0.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                2221
_reflns_number_total             2281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-675.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22766(3) 0.588315(16) 0.755837(13) 0.02853(7) Uani 1 1 d . . .
C1 C 0.5306(4) -0.1686(2) 0.8287(2) 0.0316(5) Uani 1 1 d . . .
C2 C 0.6948(5) -0.0305(3) 0.8800(2) 0.0410(6) Uani 1 1 d . . .
H2A H 0.6199 0.0341 0.9262 0.049 Uiso 1 1 calc R . .
H2B H 0.8352 -0.0459 0.9348 0.049 Uiso 1 1 calc R . .
C3 C 0.7645(4) 0.0364(2) 0.7862(2) 0.0331(5) Uani 1 1 d . . .
C4 C 0.9579(5) 0.0041(3) 0.7466(3) 0.0416(6) Uani 1 1 d . . .
H4 H 1.0511 -0.0555 0.7808 0.050 Uiso 1 1 calc R . .
C5 C 1.0115(5) 0.0609(3) 0.6559(3) 0.0459(6) Uani 1 1 d . . .
H5 H 1.1410 0.0388 0.6294 0.055 Uiso 1 1 calc R . .
C6 C 0.8754(4) 0.1501(3) 0.6041(2) 0.0395(6) Uani 1 1 d . . .
H6 H 0.9140 0.1874 0.5432 0.047 Uiso 1 1 calc R . .
C7 C 0.6810(4) 0.1843(2) 0.6427(2) 0.0326(5) Uani 1 1 d . . .
C8 C 0.6312(4) 0.1276(2) 0.7352(2) 0.0321(5) Uani 1 1 d . . .
H8 H 0.5045 0.1517 0.7635 0.039 Uiso 1 1 calc R . .
C9 C 0.5229(5) 0.2703(3) 0.5771(2) 0.0434(6) Uani 1 1 d . . .
H9A H 0.3918 0.2063 0.5198 0.052 Uiso 1 1 calc R . .
H9B H 0.6089 0.3160 0.5310 0.052 Uiso 1 1 calc R . .
C10 C 0.4251(4) 0.3815(2) 0.6504(2) 0.0304(5) Uani 1 1 d . . .
C11 C 0.1318(5) 0.4074(3) 0.9435(2) 0.0375(5) Uani 1 1 d . . .
H11A H 0.2922 0.4447 0.9893 0.045 Uiso 1 1 calc R . .
H11B H 0.1340 0.3250 0.8834 0.045 Uiso 1 1 calc R . .
C12 C 0.0060(5) 0.6347(3) 0.9727(2) 0.0402(6) Uani 1 1 d . . .
H12A H -0.0722 0.6999 0.9311 0.048 Uiso 1 1 calc R . .
H12B H 0.1605 0.6828 1.0200 0.048 Uiso 1 1 calc R . .
H1W H -0.148(5) 0.616(3) 0.5712(16) 0.063(10) Uiso 1 1 d D . .
H2W H -0.208(5) 0.683(3) 0.673(3) 0.058(9) Uiso 1 1 d D . .
N1 N 0.0312(3) 0.5134(2) 0.88261(16) 0.0293(4) Uani 1 1 d . . .
H1 H -0.1158 0.4734 0.8371 0.035 Uiso 1 1 calc R . .
O1 O 0.5377(4) -0.24761(19) 0.73359(18) 0.0507(5) Uani 1 1 d . . .
O2 O 0.3936(4) -0.2032(2) 0.88664(19) 0.0577(6) Uani 1 1 d . . .
O3 O 0.5053(3) 0.42309(17) 0.76149(14) 0.0363(4) Uani 1 1 d . . .
O4 O 0.2579(3) 0.43192(18) 0.59239(14) 0.0374(4) Uani 1 1 d . . .
O5 O -0.1050(4) 0.6419(3) 0.64793(17) 0.0567(6) Uani 1 1 d 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'
Co Co 0.3494 0.9721 '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
O5 Cd1 O4 91.15(7) . .
O5 Cd1 O2 102.10(9) . 1_565
O4 Cd1 O2 144.23(7) . 1_565
O5 Cd1 N1 90.31(8) . .
O4 Cd1 N1 119.35(7) . .
O2 Cd1 N1 93.94(7) 1_565 .
O5 Cd1 O1 104.63(9) . 1_565
O4 Cd1 O1 89.91(7) . 1_565
O2 Cd1 O1 54.73(7) 1_565 1_565
N1 Cd1 O1 147.16(7) . 1_565
O5 Cd1 O3 145.33(7) . .
O4 Cd1 O3 55.41(6) . .
O2 Cd1 O3 110.66(8) 1_565 .
N1 Cd1 O3 98.27(6) . .
O1 Cd1 O3 85.96(7) 1_565 .
O5 Cd1 C1 104.72(8) . 1_565
O4 Cd1 C1 117.23(7) . 1_565
O2 Cd1 C1 27.30(7) 1_565 1_565
N1 Cd1 C1 120.78(7) . 1_565
O1 Cd1 C1 27.44(7) 1_565 1_565
O3 Cd1 C1 99.51(7) . 1_565
O1 C1 O2 120.9(2) . .
O1 C1 C2 121.0(2) . .
O2 C1 C2 118.1(2) . .
O1 C1 Cd1 63.91(13) . 1_545
O2 C1 Cd1 56.97(13) . 1_545
C2 C1 Cd1 174.99(18) . 1_545
C3 C2 C1 114.1(2) . .
C3 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
C3 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C8 C3 C4 118.9(2) . .
C8 C3 C2 120.4(2) . .
C4 C3 C2 120.6(2) . .
C5 C4 C3 119.7(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.1(2) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 120.2(2) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 118.0(2) . .
C6 C7 C9 119.1(2) . .
C8 C7 C9 122.6(2) . .
C3 C8 C7 122.1(2) . .
C3 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C7 C9 C10 118.2(2) . .
C7 C9 H9A 107.7 . .
C10 C9 H9A 107.7 . .
C7 C9 H9B 107.7 . .
C10 C9 H9B 107.7 . .
H9A C9 H9B 107.1 . .
O3 C10 O4 121.5(2) . .
O3 C10 C9 122.2(2) . .
O4 C10 C9 116.4(2) . .
N1 C11 C12 112.1(2) . 2_567
N1 C11 H11A 109.2 . .
C12 C11 H11A 109.2 2_567 .
N1 C11 H11B 109.2 . .
C12 C11 H11B 109.2 2_567 .
H11A C11 H11B 107.9 . .
N1 C12 C11 112.7(2) . 2_567
N1 C12 H12A 109.0 . .
C11 C12 H12A 109.0 2_567 .
N1 C12 H12B 109.0 . .
C11 C12 H12B 109.0 2_567 .
H12A C12 H12B 107.8 . .
C11 N1 C12 110.00(18) . .
C11 N1 Cd1 115.47(14) . .
C12 N1 Cd1 110.09(14) . .
C11 N1 H1 107.0 . .
C12 N1 H1 107.0 . .
Cd1 N1 H1 107.0 . .
C1 O1 Cd1 88.65(15) . 1_545
C1 O2 Cd1 95.74(15) . 1_545
C10 O3 Cd1 88.08(13) . .
C10 O4 Cd1 94.99(13) . .
Cd1 O5 H1W 121(2) . .
Cd1 O5 H2W 128(2) . .
H1W O5 H2W 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.2529(19) .
Cd1 O4 2.2728(17) .
Cd1 O2 2.275(2) 1_565
Cd1 N1 2.2887(19) .
Cd1 O1 2.4252(19) 1_565
Cd1 O3 2.4342(17) .
Cd1 C1 2.700(2) 1_565
C1 O1 1.244(3) .
C1 O2 1.244(3) .
C1 C2 1.514(3) .
C1 Cd1 2.700(2) 1_545
C2 C3 1.508(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.387(4) .
C3 C4 1.387(4) .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.391(3) .
C6 H6 0.9300 .
C7 C8 1.393(3) .
C7 C9 1.506(3) .
C8 H8 0.9300 .
C9 C10 1.512(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.246(3) .
C10 O4 1.268(3) .
C11 N1 1.474(3) .
C11 C12 1.517(3) 2_567
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.480(3) .
C12 C11 1.517(3) 2_567
C12 H12A 0.9700 .
C12 H12B 0.9700 .
N1 H1 0.9100 .
O1 Cd1 2.4252(19) 1_545
O2 Cd1 2.2746(19) 1_545
O5 H1W 0.854(17) .
O5 H2W 0.849(17) .
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
O5 H1W O4 0.854(17) 1.824(18) 2.676(3) 176(3) 2_566
O5 H2W O1 0.849(17) 1.951(18) 2.796(3) 173(3) 1_465
N1 H1 O3 0.91 2.18 3.068(3) 164.3 1_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 30.6(3) . . . .
O2 C1 C2 C3 -151.8(2) . . . .
Cd1 C1 C2 C3 -160.6(18) 1_545 . . .
C1 C2 C3 C8 89.3(3) . . . .
C1 C2 C3 C4 -88.4(3) . . . .
C8 C3 C4 C5 -1.2(4) . . . .
C2 C3 C4 C5 176.6(2) . . . .
C3 C4 C5 C6 0.2(4) . . . .
C4 C5 C6 C7 0.0(4) . . . .
C5 C6 C7 C8 0.8(4) . . . .
C5 C6 C7 C9 -174.3(2) . . . .
C4 C3 C8 C7 2.1(4) . . . .
C2 C3 C8 C7 -175.7(2) . . . .
C6 C7 C8 C3 -1.9(4) . . . .
C9 C7 C8 C3 173.0(2) . . . .
C6 C7 C9 C10 -140.7(3) . . . .
C8 C7 C9 C10 44.5(4) . . . .
C7 C9 C10 O3 14.6(4) . . . .
C7 C9 C10 O4 -166.2(2) . . . .
C12 C11 N1 C12 53.7(3) 2_567 . . .
C12 C11 N1 Cd1 179.01(17) 2_567 . . .
C11 C12 N1 C11 -54.0(3) 2_567 . . .
C11 C12 N1 Cd1 177.64(17) 2_567 . . .
O5 Cd1 N1 C11 153.70(17) . . . .
O4 Cd1 N1 C11 62.21(17) . . . .
O2 Cd1 N1 C11 -104.14(17) 1_565 . . .
O1 Cd1 N1 C11 -88.0(2) 1_565 . . .
O3 Cd1 N1 C11 7.41(17) . . . .
C1 Cd1 N1 C11 -98.90(17) 1_565 . . .
O5 Cd1 N1 C12 -81.01(17) . . . .
O4 Cd1 N1 C12 -172.51(15) . . . .
O2 Cd1 N1 C12 21.14(17) 1_565 . . .
O1 Cd1 N1 C12 37.3(2) 1_565 . . .
O3 Cd1 N1 C12 132.69(16) . . . .
C1 Cd1 N1 C12 26.38(18) 1_565 . . .
O2 C1 O1 Cd1 1.4(3) . . . 1_545
C2 C1 O1 Cd1 178.9(2) . . . 1_545
O1 C1 O2 Cd1 -1.5(3) . . . 1_545
C2 C1 O2 Cd1 -179.08(19) . . . 1_545
O4 C10 O3 Cd1 -1.6(2) . . . .
C9 C10 O3 Cd1 177.5(2) . . . .
O5 Cd1 O3 C10 18.3(2) . . . .
O4 Cd1 O3 C10 0.92(13) . . . .
O2 Cd1 O3 C10 -141.58(14) 1_565 . . .
N1 Cd1 O3 C10 121.01(14) . . . .
O1 Cd1 O3 C10 -91.76(14) 1_565 . . .
C1 Cd1 O3 C10 -115.71(14) 1_565 . . .
O3 C10 O4 Cd1 1.7(2) . . . .
C9 C10 O4 Cd1 -177.47(19) . . . .
O5 Cd1 O4 C10 -171.11(15) . . . .
O2 Cd1 O4 C10 76.15(19) 1_565 . . .
N1 Cd1 O4 C10 -80.10(15) . . . .
O1 Cd1 O4 C10 84.26(15) 1_565 . . .
O3 Cd1 O4 C10 -0.90(13) . . . .
C1 Cd1 O4 C10 81.67(15) 1_565 . . .
