#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207142.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_7207142
loop_
_publ_author_name
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Five coordination networks based on zwitterionic ligands: synthesis,
 crystal structures and optical properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              847
_journal_paper_doi               10.1039/c1ce06052j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C11 H23 Cd N3 O14'
_chemical_formula_weight         533.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.7998(19)
_cell_length_b                   23.277(18)
_cell_length_c                   30.22(2)
_cell_measurement_reflns_used    6778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      3.75
_cell_volume                     3376(4)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6778
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         3.75
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0882
_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)+(0.0979P)²+28.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                1735
_reflns_number_total             2988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06052j.txt
_cod_data_source_block           New1
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7207142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cd1 Cd 0.8239(2) 0.46278(4) 0.15223(7) 0.1111(8) Uani 1 1 d .
O1 O 1.4190(18) 0.5013(4) 0.1563(5) 0.088(4) Uani 1 1 d .
O2 O 1.0298(19) 0.5492(4) 0.1415(6) 0.107(5) Uani 1 1 d .
O3 O 1.0620(17) 0.8809(3) 0.1493(4) 0.062(3) Uani 1 1 d .
O4 O 1.325(2) 0.8224(4) 0.1065(4) 0.063(3) Uani 1 1 d .
O5 O 1.049(5) 0.4269(8) 0.0928(6) 0.163(9) Uani 1 1 d .
O6 O 1.095(3) 0.4106(7) 0.2025(4) 0.110(5) Uani 1 1 d .
N1 N 1.273(2) 0.6487(4) 0.1218(3) 0.041(3) Uani 1 1 d .
N2 N 1.038(2) 0.7274(4) 0.1304(4) 0.041(3) Uani 1 1 d .
C1 C 1.293(3) 0.5452(5) 0.1465(9) 0.106(8) Uani 1 1 d .
C2 C 1.455(3) 0.5993(6) 0.1312(8) 0.089(7) Uani 1 1 d .
H2A H 1.5870 0.6099 0.1540 0.106 Uiso 1 1 calc R
H2B H 1.5596 0.5899 0.1047 0.106 Uiso 1 1 calc R
C3 C 1.1183(16) 0.6539(3) 0.0847(3) 0.035(3) Uani 1 1 d GU
C4 C 1.082(2) 0.6220(3) 0.0463(3) 0.102(8) Uani 1 1 d G
H4A H 1.1824 0.5884 0.0420 0.122 Uiso 1 1 calc R
C5 C 0.894(2) 0.6405(4) 0.0142(3) 0.084(6) Uani 1 1 d G
H5A H 0.8697 0.6191 -0.0115 0.100 Uiso 1 1 calc R
C6 C 0.744(2) 0.6908(4) 0.0206(2) 0.051(4) Uani 1 1 d GU
H6A H 0.6183 0.7031 -0.0009 0.061 Uiso 1 1 calc R
C7 C 0.7803(18) 0.7227(3) 0.0590(3) 0.059(4) Uani 1 1 d G
H7A H 0.6796 0.7564 0.0633 0.070 Uiso 1 1 calc R
C8 C 0.9677(18) 0.7043(3) 0.0911(2) 0.041(3) Uani 1 1 d G
C9 C 1.219(3) 0.6936(5) 0.1487(7) 0.071(5) Uani 1 1 d .
H9A H 1.3000 0.6994 0.1763 0.085 Uiso 1 1 calc R
C10 C 0.947(2) 0.7828(4) 0.1482(3) 0.024(2) Uani 1 1 d U
H10A H 0.9510 0.7814 0.1803 0.029 Uiso 1 1 calc R
H10B H 0.7558 0.7899 0.1391 0.029 Uiso 1 1 calc R
C11 C 1.131(3) 0.8318(5) 0.1322(5) 0.041(3) 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'
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 O5 129.4(7) 1_455 .
O1 Cd1 O2 91.8(3) 1_455 .
O5 Cd1 O2 90.4(6) . .
O1 Cd1 O3 81.5(3) 1_455 5_445
O5 Cd1 O3 85.6(5) . 5_445
O2 Cd1 O3 167.3(5) . 5_445
O1 Cd1 O6 133.1(5) 1_455 .
O5 Cd1 O6 93.4(7) . .
O2 Cd1 O6 108.1(5) . .
O3 Cd1 O6 84.2(4) 5_445 .
C1 O1 Cd1 141.6(11) . 1_655
C1 O2 Cd1 110.6(9) . .
C11 O3 Cd1 127.6(8) . 5
C9 N1 C3 108.8(11) . .
C9 N1 C2 127.2(14) . .
C3 N1 C2 123.8(12) . .
C9 N2 C8 107.5(11) . .
C9 N2 C10 125.5(12) . .
C8 N2 C10 126.8(9) . .
O1 C1 O2 125.4(13) . .
O1 C1 C2 120.1(13) . .
O2 C1 C2 113.8(15) . .
N1 C2 C1 113.3(12) . .
N1 C3 C4 135.6(7) . .
N1 C3 C8 104.4(7) . .
C4 C3 C8 120.0 . .
C5 C4 C3 120.0 . .
C6 C5 C4 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
N2 C8 C7 130.8(7) . .
N2 C8 C3 109.2(7) . .
C7 C8 C3 120.0 . .
N2 C9 N1 110.1(14) . .
N2 C10 C11 111.6(9) . .
O4 C11 O3 126.9(12) . .
O4 C11 C10 120.4(10) . .
O3 C11 C10 112.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.144(9) 1_455
Cd1 O5 2.257(19) .
Cd1 O2 2.264(9) .
Cd1 O3 2.284(8) 5_445
Cd1 O6 2.340(16) .
O1 C1 1.224(17) .
O1 Cd1 2.144(9) 1_655
O2 C1 1.275(18) .
O3 C11 1.299(14) .
O3 Cd1 2.284(8) 5
O4 C11 1.233(15) .
N1 C9 1.348(17) .
N1 C3 1.351(13) .
N1 C2 1.469(17) .
N2 C9 1.296(16) .
N2 C8 1.348(12) .
N2 C10 1.464(13) .
C1 C2 1.55(2) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C10 C11 1.522(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.000 0.000 91 31 ' '
2 -0.143 0.500 0.000 91 31 ' '
3 -0.041 0.166 0.250 169 55 ' '
4 -0.092 0.666 0.250 169 55 ' '
5 -0.059 0.000 0.500 91 30 ' '
6 -0.043 0.500 0.500 91 30 ' '
7 -0.033 0.334 0.750 169 55 ' '
8 -0.058 0.834 0.750 169 55 ' '
