#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207146.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_7207146
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            'C16 H12 Cd N2 O8'
_chemical_formula_weight         472.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 102.523(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8622(5)
_cell_length_b                   7.8443(4)
_cell_length_c                   14.2865(9)
_cell_measurement_reflns_used    6024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.98
_cell_volume                     860.14(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6024
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0452
_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)+(0.0163P)²+5.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                1603
_reflns_number_total             1754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06052j.txt
_cod_data_source_block           New5
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7207146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.30076(7) 0.2500 0.03348(19) Uani 1 2 d S
O1 O -0.0881(6) 1.2621(5) 0.3783(4) 0.0582(13) Uani 1 1 d .
O2 O -0.3005(6) 1.1060(6) 0.2936(4) 0.0624(14) Uani 1 1 d .
O3 O 0.3311(6) 0.5169(5) 0.2999(3) 0.0480(11) Uani 1 1 d .
O4 O 0.4301(5) 0.3176(5) 0.4067(3) 0.0495(11) Uani 1 1 d .
N1 N 0.1386(6) 0.6710(5) 0.4139(3) 0.0309(10) Uani 1 1 d .
C1 C -0.1511(8) 1.1285(7) 0.3426(4) 0.0389(13) Uani 1 1 d .
C2 C -0.0437(7) 0.9677(7) 0.3639(4) 0.0335(12) Uani 1 1 d .
C3 C -0.1218(7) 0.8107(7) 0.3426(4) 0.0340(12) Uani 1 1 d .
H3A H -0.2383 0.8052 0.3111 0.041 Uiso 1 1 calc R
C4 C -0.0298(7) 0.6623(6) 0.3672(4) 0.0334(12) Uani 1 1 d .
H4A H -0.0831 0.5571 0.3519 0.040 Uiso 1 1 calc R
C5 C 0.2192(7) 0.8224(7) 0.4312(4) 0.0378(13) Uani 1 1 d .
H5A H 0.3371 0.8254 0.4602 0.045 Uiso 1 1 calc R
C6 C 0.1321(7) 0.9717(8) 0.4073(4) 0.0408(14) Uani 1 1 d .
H6A H 0.1899 1.0753 0.4199 0.049 Uiso 1 1 calc R
C7 C 0.2335(8) 0.5135(7) 0.4476(4) 0.0380(13) Uani 1 1 d .
H7A H 0.1508 0.4268 0.4569 0.046 Uiso 1 1 calc R
H7B H 0.3111 0.5349 0.5092 0.046 Uiso 1 1 calc R
C8 C 0.3395(7) 0.4464(7) 0.3782(4) 0.0374(13) 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'
Cd Cd -0.8075 1.2024 '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'
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
O2 Cd1 O2 91.1(3) 2_455 .
O2 Cd1 O3 146.60(17) 2_455 2_565
O2 Cd1 O3 99.94(18) . 2_565
O2 Cd1 O3 99.94(18) 2_455 1_465
O2 Cd1 O3 146.60(17) . 1_465
O3 Cd1 O3 88.0(2) 2_565 1_465
O2 Cd1 O4 90.50(18) 2_455 1_465
O2 Cd1 O4 93.87(17) . 1_465
O3 Cd1 O4 119.73(15) 2_565 1_465
O3 Cd1 O4 54.95(14) 1_465 1_465
O2 Cd1 O4 93.87(17) 2_455 2_565
O2 Cd1 O4 90.50(18) . 2_565
O3 Cd1 O4 54.95(14) 2_565 2_565
O3 Cd1 O4 119.73(15) 1_465 2_565
O4 Cd1 O4 173.8(2) 1_465 2_565
O2 Cd1 C8 94.43(18) 2_455 1_465
O2 Cd1 C8 121.13(19) . 1_465
O3 Cd1 C8 106.16(17) 2_565 1_465
O3 Cd1 C8 27.33(15) 1_465 1_465
O4 Cd1 C8 27.70(15) 1_465 1_465
O4 Cd1 C8 147.06(17) 2_565 1_465
O2 Cd1 C8 121.13(19) 2_455 2_565
O2 Cd1 C8 94.43(18) . 2_565
O3 Cd1 C8 27.33(15) 2_565 2_565
O3 Cd1 C8 106.16(17) 1_465 2_565
O4 Cd1 C8 147.06(17) 1_465 2_565
O4 Cd1 C8 27.70(15) 2_565 2_565
C8 Cd1 C8 129.8(3) 1_465 2_565
C1 O2 Cd1 126.5(4) . .
C8 O3 Cd1 91.7(3) . 1_645
C8 O4 Cd1 88.3(4) . 1_645
C5 N1 C4 120.6(5) . .
C5 N1 C7 119.8(5) . .
C4 N1 C7 119.6(4) . .
O1 C1 O2 127.2(6) . .
O1 C1 C2 118.3(5) . .
O2 C1 C2 114.4(5) . .
C3 C2 C6 118.1(5) . .
C3 C2 C1 119.8(5) . .
C6 C2 C1 122.0(5) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
N1 C4 C3 119.3(5) . .
N1 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N1 C5 C6 121.5(5) . .
N1 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C5 C6 C2 119.4(5) . .
C5 C6 H6A 120.3 . .
C2 C6 H6A 120.3 . .
N1 C7 C8 112.9(5) . .
N1 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
O3 C8 O4 124.7(5) . .
O3 C8 C7 120.4(5) . .
O4 C8 C7 114.9(5) . .
O3 C8 Cd1 61.0(3) . 1_645
O4 C8 Cd1 64.0(3) . 1_645
C7 C8 Cd1 173.7(4) . 1_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.181(4) 2_455
Cd1 O2 2.181(4) .
Cd1 O3 2.357(4) 2_565
Cd1 O3 2.357(4) 1_465
Cd1 O4 2.422(5) 1_465
Cd1 O4 2.422(5) 2_565
Cd1 C8 2.694(6) 1_465
Cd1 C8 2.694(6) 2_565
O1 C1 1.222(7) .
O2 C1 1.243(7) .
O3 C8 1.237(7) .
O3 Cd1 2.357(4) 1_645
O4 C8 1.253(7) .
O4 Cd1 2.422(4) 1_645
N1 C5 1.344(7) .
N1 C4 1.349(7) .
N1 C7 1.469(6) .
C1 C2 1.512(8) .
C2 C3 1.381(8) .
C2 C6 1.387(8) .
C3 C4 1.376(7) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.362(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.520(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 Cd1 2.694(6) 1_645
