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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512714.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_1512714
loop_
_publ_author_name
'Yong-Qing Huang'
'Yan-Hua Wang'
'Yue Zhao'
'Qian Zhao'
'Yang Yang'
'Wei Zhao'
'Qian Shao'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of three new
 coordination polymers based on semirigid zwitterionic ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              164
_journal_page_last               170
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C16 H16 Cd N2 O10'
_chemical_formula_sum            'C16 H16 Cd N2 O10'
_chemical_formula_weight         508.71
_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                 117.455(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.529(5)
_cell_length_b                   17.346(11)
_cell_length_c                   7.425(5)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.35
_cell_volume                     860.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apec CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5706
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                1863
_reflns_number_total             1972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-164-170-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        860.4(9)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               1512714
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 0.5000 0.5000 1.0000 0.01902(7) Uani 1 2 d S
O1 O 0.3726(2) 0.38611(7) 1.0429(2) 0.0301(3) Uani 1 1 d .
O2 O 0.5357(2) 0.30132(7) 0.9447(2) 0.0376(3) Uani 1 1 d .
O3 O 0.2717(2) 0.01971(8) 1.16894(19) 0.0291(3) Uani 1 1 d .
O4 O 0.3258(2) -0.06335(7) 0.9677(2) 0.0317(3) Uani 1 1 d .
O5 O 0.28019(18) 0.57274(7) 1.0767(2) 0.0260(3) Uani 1 1 d .
N1 N 0.1323(2) 0.13193(7) 0.87561(19) 0.0199(3) Uani 1 1 d .
C1 C 0.3976(2) 0.32141(9) 0.9826(2) 0.0222(3) Uani 1 1 d .
C2 C 0.2400(2) 0.26136(9) 0.9493(2) 0.0199(3) Uani 1 1 d .
C3 C 0.2751(2) 0.18570(9) 0.9178(2) 0.0196(3) Uani 1 1 d .
H3A H 0.3978 0.1718 0.9259 0.024 Uiso 1 1 calc R
C4 C -0.0436(2) 0.14965(10) 0.8709(3) 0.0258(3) Uani 1 1 d .
H4A H -0.1381 0.1112 0.8460 0.031 Uiso 1 1 calc R
C5 C -0.0852(2) 0.22402(10) 0.9025(3) 0.0282(4) Uani 1 1 d .
H5A H -0.2067 0.2361 0.8997 0.034 Uiso 1 1 calc R
C6 C 0.0565(2) 0.28080(9) 0.9384(2) 0.0249(3) Uani 1 1 d .
H6A H 0.0288 0.3318 0.9552 0.030 Uiso 1 1 calc R
C7 C 0.1679(3) 0.05290(8) 0.8237(2) 0.0230(3) Uani 1 1 d .
H7A H 0.2521 0.0561 0.7568 0.028 Uiso 1 1 calc R
H7B H 0.0408 0.0309 0.7275 0.028 Uiso 1 1 calc R
C8 C 0.2665(3) -0.00154(8) 1.0045(3) 0.0216(4) Uani 1 1 d .
H5B H 0.301(3) 0.5700(12) 1.193(4) 0.032(6) Uiso 1 1 d .
H5C H 0.329(4) 0.6188(17) 1.072(4) 0.059(8) Uiso 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O1 180.0 3_667 .
O1 Cd1 O3 97.79(6) 3_667 4_565
O1 Cd1 O3 82.21(6) . 4_565
O1 Cd1 O3 82.21(6) 3_667 2_657
O1 Cd1 O3 97.79(6) . 2_657
O3 Cd1 O3 180.0 4_565 2_657
O1 Cd1 O5 87.55(6) 3_667 .
O1 Cd1 O5 92.45(6) . .
O3 Cd1 O5 94.38(6) 4_565 .
O3 Cd1 O5 85.62(6) 2_657 .
O1 Cd1 O5 92.45(6) 3_667 3_667
O1 Cd1 O5 87.55(6) . 3_667
O3 Cd1 O5 85.62(6) 4_565 3_667
O3 Cd1 O5 94.38(6) 2_657 3_667
O5 Cd1 O5 180.00(6) . 3_667
C1 O1 Cd1 125.64(11) . .
C8 O3 Cd1 132.18(13) . 2_647
Cd1 O5 H5B 114.8(16) . .
Cd1 O5 H5C 96.9(19) . .
H5B O5 H5C 103(2) . .
C4 N1 C3 121.25(14) . .
C4 N1 C7 119.95(13) . .
C3 N1 C7 118.73(14) . .
O2 C1 O1 127.55(15) . .
O2 C1 C2 116.38(15) . .
O1 C1 C2 116.07(15) . .
C3 C2 C6 118.96(14) . .
C3 C2 C1 119.12(14) . .
C6 C2 C1 121.83(14) . .
N1 C3 C2 120.27(15) . .
N1 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
N1 C4 C5 120.65(15) . .
N1 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C6 119.05(16) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C5 C6 C2 119.74(15) . .
C5 C6 H6A 120.1 . .
C2 C6 H6A 120.1 . .
N1 C7 C8 114.62(13) . .
N1 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
O4 C8 O3 127.89(17) . .
O4 C8 C7 114.82(17) . .
O3 C8 C7 117.23(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2817(16) 3_667
Cd1 O1 2.2817(16) .
Cd1 O3 2.2842(17) 4_565
Cd1 O3 2.2842(17) 2_657
Cd1 O5 2.3501(15) .
Cd1 O5 2.3501(15) 3_667
O1 C1 1.254(2) .
O2 C1 1.245(2) .
O3 C8 1.259(2) .
O3 Cd1 2.2842(17) 2_647
O4 C8 1.240(2) .
O5 H5B 0.81(2) .
O5 H5C 0.89(3) .
N1 C4 1.344(2) .
N1 C3 1.346(2) .
N1 C7 1.482(2) .
C1 C2 1.511(2) .
C2 C3 1.380(2) .
C2 C6 1.388(2) .
C3 H3A 0.9300 .
C4 C5 1.373(3) .
C4 H4A 0.9300 .
C5 C6 1.384(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.525(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
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 H5B O4 0.81(2) 1.96(2) 2.766(3) 175(2) 4_566
O5 H5C O2 0.89(3) 1.75(3) 2.631(2) 168(3) 3_667
