#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207144.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_7207144
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 H9 Cd Cl N2 O4'
_chemical_formula_weight         381.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.475(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0378(10)
_cell_length_b                   13.4247(19)
_cell_length_c                   13.0933(18)
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      3.03
_cell_volume                     1237.0(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5405
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.027
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0858
_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)+(0.0559P)²+61.5923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                1814
_reflns_number_total             2164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06052j.txt
_cod_data_source_block           New3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.13881(16) 0.44164(8) 0.58734(9) 0.0272(4) Uani 1 1 d .
Cl1 Cl 0.3545(7) 0.3353(3) 0.6869(3) 0.0423(11) Uani 1 1 d .
O1 O 0.251(2) 0.4318(12) 0.4292(10) 0.058(4) Uani 1 1 d .
O2 O 0.0866(19) 0.5094(12) 0.3060(10) 0.055(4) Uani 1 1 d .
O3 O 0.405(2) 0.1631(10) 0.0312(10) 0.052(3) Uani 1 1 d .
O4 O 0.2425(19) 0.0953(9) -0.1003(10) 0.048(3) Uani 1 1 d .
N1 N 0.2991(19) 0.4124(10) 0.1605(10) 0.033(3) Uani 1 1 d .
N2 N 0.203(2) 0.3342(10) 0.0238(10) 0.033(3) Uani 1 1 d .
C1 C 0.222(2) 0.4580(15) 0.3396(14) 0.043(4) Uani 1 1 d .
C2 C 0.373(3) 0.4248(15) 0.2660(12) 0.040(4) Uani 1 1 d .
H2A H 0.4744 0.4735 0.2658 0.048 Uiso 1 1 calc R
H2B H 0.4254 0.3620 0.2892 0.048 Uiso 1 1 calc R
C3 C 0.247(2) 0.3235(12) 0.1206(12) 0.033(4) Uani 1 1 d .
H3A H 0.2428 0.2638 0.1565 0.040 Uiso 1 1 calc R
C4 C 0.285(2) 0.4803(13) 0.0831(13) 0.032(4) Uani 1 1 d .
C5 C 0.325(2) 0.5794(12) 0.0826(13) 0.032(4) Uani 1 1 d .
H5A H 0.3725 0.6106 0.1409 0.039 Uiso 1 1 calc R
C6 C 0.294(2) 0.6336(14) -0.0070(15) 0.045(5) Uani 1 1 d .
H6A H 0.3167 0.7018 -0.0082 0.054 Uiso 1 1 calc R
C7 C 0.227(2) 0.5848(13) -0.0956(14) 0.038(4) Uani 1 1 d .
H7A H 0.2089 0.6211 -0.1554 0.045 Uiso 1 1 calc R
C8 C 0.188(2) 0.4824(12) -0.0949(12) 0.031(3) Uani 1 1 d .
H8A H 0.1428 0.4497 -0.1527 0.037 Uiso 1 1 calc R
C9 C 0.221(2) 0.4314(12) -0.0024(12) 0.031(3) Uani 1 1 d .
C10 C 0.147(2) 0.2505(12) -0.0460(13) 0.033(4) Uani 1 1 d .
H10A H 0.1460 0.2743 -0.1159 0.040 Uiso 1 1 calc R
H10B H 0.0195 0.2290 -0.0295 0.040 Uiso 1 1 calc R
C11 C 0.280(3) 0.1631(12) -0.0375(14) 0.040(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'
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'
Cl Cl 0.1484 0.1585 '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
O2 Cd1 O1 149.6(5) 3_566 .
O2 Cd1 O4 87.0(6) 3_566 2
O1 Cd1 O4 89.5(5) . 2
O2 Cd1 O3 82.4(5) 3_566 4_566
O1 Cd1 O3 85.6(5) . 4_566
O4 Cd1 O3 149.7(5) 2 4_566
O2 Cd1 Cl1 106.3(4) 3_566 .
O1 Cd1 Cl1 103.8(4) . .
O4 Cd1 Cl1 105.6(3) 2 .
O3 Cd1 Cl1 104.7(4) 4_566 .
O2 Cd1 Cd1 82.9(4) 3_566 3_566
O1 Cd1 Cd1 66.7(4) . 3_566
O4 Cd1 Cd1 80.6(3) 2 3_566
O3 Cd1 Cd1 69.9(3) 4_566 3_566
Cl1 Cd1 Cd1 168.98(12) . 3_566
C1 O1 Cd1 143.8(14) . .
C1 O2 Cd1 119.1(12) . 3_566
C11 O3 Cd1 137.0(12) . 4_665
C11 O4 Cd1 123.1(10) . 2_545
C3 N1 C4 106.5(13) . .
C3 N1 C2 123.4(14) . .
C4 N1 C2 129.9(15) . .
C3 N2 C9 109.2(14) . .
C3 N2 C10 124.4(14) . .
C9 N2 C10 126.4(13) . .
O1 C1 O2 127.3(18) . .
O1 C1 C2 114.3(16) . .
O2 C1 C2 118.4(16) . .
N1 C2 C1 112.9(14) . .
N2 C3 N1 109.7(14) . .
C5 C4 N1 129.9(16) . .
C5 C4 C9 122.1(16) . .
N1 C4 C9 108.0(15) . .
C4 C5 C6 118.8(17) . .
C5 C6 C7 119.9(17) . .
C8 C7 C6 120.9(17) . .
C7 C8 C9 116.8(16) . .
N2 C9 C4 106.6(14) . .
N2 C9 C8 132.0(15) . .
C4 C9 C8 121.4(16) . .
N2 C10 C11 112.4(13) . .
O4 C11 O3 127.7(15) . .
O4 C11 C10 113.2(14) . .
O3 C11 C10 119.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.221(12) 3_566
Cd1 O1 2.226(13) .
Cd1 O4 2.232(13) 2
Cd1 O3 2.281(13) 4_566
Cd1 Cl1 2.452(4) .
Cd1 Cd1 3.381(2) 3_566
O1 C1 1.24(2) .
O2 C1 1.25(2) .
O2 Cd1 2.221(12) 3_566
O3 C11 1.26(2) .
O3 Cd1 2.281(13) 4_665
O4 C11 1.25(2) .
O4 Cd1 2.232(13) 2_545
N1 C3 1.35(2) .
N1 C4 1.37(2) .
N1 C2 1.48(2) .
N2 C3 1.31(2) .
N2 C9 1.36(2) .
N2 C10 1.50(2) .
C1 C2 1.51(2) .
C4 C5 1.36(2) .
C4 C9 1.37(2) .
C5 C6 1.40(2) .
C6 C7 1.41(3) .
C7 C8 1.40(2) .
C8 C9 1.41(2) .
C10 C11 1.50(2) .
