#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213866.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_7213866
loop_
_publ_author_name
'Ren, Cai-Xia'
'Zheng, Ai-Li'
'Cai, Li-Xuan'
'Chen, Cheng'
'Tan, Bin'
'Zhang, Jie'
_publ_section_title
;
 Anion-induced structural transformation involving interpenetration
 control and luminescence switching
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1038
_journal_paper_doi               10.1039/c3ce42164c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H24 Cd N2 O9'
_chemical_formula_sum            'C26 H24 Cd N2 O9'
_chemical_formula_weight         620.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                113.600(6)
_cell_angle_beta                 105.419(7)
_cell_angle_gamma                91.254(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1906(7)
_cell_length_b                   11.3629(6)
_cell_length_c                   13.6819(11)
_cell_measurement_reflns_used    4444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8715
_cell_measurement_theta_min      3.6924
_cell_volume                     1248.81(18)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7690
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0604
_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)+(0.0791P)²+4.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4005
_reflns_number_total             4560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42164c.txt
_cod_data_source_block           1-rcx
_cod_original_cell_volume        1248.81(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213866
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 0.65690(5) 0.77975(4) 0.27176(4) 0.04669(18) Uani 1 1 d . . .
O1 O 0.5451(7) 0.9070(6) 0.1651(6) 0.0793(17) Uani 1 1 d . D .
O2 O 0.4159(6) 0.8427(6) 0.2527(6) 0.0801(18) Uani 1 1 d . D .
O3 O 0.8854(6) 0.7515(5) 0.2236(4) 0.0645(14) Uani 1 1 d . D .
O4 O 0.6781(6) 0.6201(6) 0.1042(5) 0.0698(15) Uani 1 1 d . D .
O5 O 0.5820(13) 0.6013(8) 0.2975(7) 0.131(4) Uani 1 1 d . D .
O6 O 0.6743(11) 0.7583(9) 0.4535(8) 0.128(3) Uani 1 1 d . D .
O1WA O 0.708(2) 1.1419(19) 0.2138(15) 0.114(6) Uiso 0.61(4) 1 d P A 2
O1WB O 0.6611(19) 1.1811(16) 0.1881(13) 0.060(6) Uiso 0.39(4) 1 d P A 1
O2W O 0.427(2) 0.7621(18) -0.0682(15) 0.241(7) Uiso 1 1 d . B 1
O3WA O 0.4218(19) 0.4254(17) 0.1162(13) 0.113(7) Uiso 0.57(2) 1 d P C 1
O3WB O 0.482(2) 0.3460(19) 0.1065(15) 0.093(7) Uiso 0.43(2) 1 d P C 2
N1 N 0.2320(7) 2.0132(5) 0.5915(5) 0.0513(13) Uani 1 1 d . . 2
N2 N 0.0161(6) 1.3599(5) 0.2036(5) 0.0486(12) Uani 1 1 d . D 2
C1 C 0.2994(11) 1.9563(8) 0.5139(9) 0.085(3) Uani 1 1 d . D 2
H1 H 0.3807 2.0064 0.5108 0.102 Uiso 1 1 calc R D 2
C2 C 0.2583(10) 1.8288(8) 0.4375(8) 0.076(3) Uani 1 1 d . D 2
H2 H 0.3095 1.7933 0.3825 0.092 Uiso 1 1 calc R D 2
C3 C 0.1436(7) 1.7531(6) 0.4408(6) 0.0459(14) Uani 1 1 d . D 2
C4 C 0.0685(10) 1.8136(8) 0.5181(7) 0.069(2) Uani 1 1 d . D 2
H3 H -0.0149 1.7664 0.5218 0.083 Uiso 1 1 calc R D 2
C5 C 0.1146(10) 1.9425(7) 0.5901(7) 0.065(2) Uani 1 1 d . D 2
H4 H 0.0593 1.9828 0.6413 0.078 Uiso 1 1 calc R D 2
C6 C 0.0998(7) 1.6151(6) 0.3602(6) 0.0465(14) Uani 1 1 d . D 2
C7 C 0.1883(8) 1.5539(7) 0.2921(6) 0.0537(16) Uani 1 1 d . D 2
H5 H 0.2806 1.6004 0.2994 0.064 Uiso 1 1 calc R D 2
C8 C 0.1450(8) 1.4281(7) 0.2148(6) 0.0557(17) Uani 1 1 d . D 2
H6 H 0.2068 1.3884 0.1685 0.067 Uiso 1 1 calc R D 2
C9 C -0.0709(9) 1.4148(8) 0.2689(8) 0.069(2) Uani 1 1 d . D 2
H7 H -0.1616 1.3654 0.2609 0.083 Uiso 1 1 calc R D 2
C10 C -0.0319(9) 1.5414(7) 0.3475(8) 0.071(2) Uani 1 1 d . D 2
H8 H -0.0953 1.5785 0.3933 0.085 Uiso 1 1 calc R D 2
C11 C -0.0287(8) 1.2234(7) 0.1149(7) 0.0591(18) Uani 1 1 d . D 2
H10 H -0.1272 1.1866 0.1153 0.071 Uiso 1 1 calc R D 2
H9 H -0.0431 1.2240 0.0408 0.071 Uiso 1 1 calc R D 2
C12 C 0.0885(8) 1.1395(6) 0.1327(6) 0.0502(15) Uani 1 1 d . D 2
C13 C 0.1977(9) 1.1126(7) 0.0774(7) 0.0604(18) Uani 1 1 d . D 2
H11 H 0.1978 1.1474 0.0248 0.072 Uiso 1 1 calc R D 2
C14 C 0.3055(8) 1.0371(7) 0.0963(7) 0.0567(17) Uani 1 1 d . D 2
H12 H 0.3790 1.0202 0.0567 0.068 Uiso 1 1 calc R D 2
C15 C 0.3091(8) 0.9853(6) 0.1718(7) 0.0543(17) Uani 1 1 d . D 2
C16 C 0.1989(9) 1.0094(7) 0.2283(7) 0.0632(19) Uani 1 1 d . D 2
H13 H 0.1982 0.9731 0.2798 0.076 Uiso 1 1 calc R D 2
C17 C 0.0905(9) 1.0868(7) 0.2084(7) 0.0636(19) Uani 1 1 d . D 2
H14 H 0.0164 1.1039 0.2474 0.076 Uiso 1 1 calc R D 2
C18 C 0.4321(9) 0.9068(7) 0.1968(7) 0.0590(18) Uani 1 1 d . D 2
C19 C 0.8180(9) 0.6548(7) 0.1338(6) 0.0524(16) Uani 1 1 d . D 2
C20 C 0.9125(8) 0.5759(6) 0.0634(5) 0.0471(14) Uani 1 1 d . D 2
C21 C 1.0603(8) 0.6239(6) 0.0793(6) 0.0501(15) Uani 1 1 d . . 2
H15 H 1.1028 0.7092 0.1344 0.060 Uiso 1 1 calc R . 2
C22 C 0.8524(8) 0.4506(6) -0.0160(6) 0.0514(15) Uani 1 1 d . . 2
H16 H 0.7514 0.4157 -0.0271 0.062 Uiso 1 1 calc R . 2
C23 C 0.6077(9) 0.6464(9) 0.3970(9) 0.068(2) Uani 1 1 d . D 2
C24 C 0.5555(8) 0.5712(7) 0.4516(7) 0.0546(16) Uani 1 1 d . D 2
C25 C 0.5159(11) 0.4378(8) 0.3954(7) 0.067(2) Uani 1 1 d . . 2
H17 H 0.5271 0.3941 0.3229 0.080 Uiso 1 1 calc R . 2
C26 C 0.5400(10) 0.6330(8) 0.5566(7) 0.068(2) Uani 1 1 d . . 2
H18 H 0.5676 0.7244 0.5965 0.082 Uiso 1 1 calc R . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 O2 92.7(3) . .
O5 Cd1 N1 127.8(3) . 2_686
O2 Cd1 N1 90.9(2) . 2_686
O5 Cd1 O4 82.8(2) . .
O2 Cd1 O4 112.6(2) . .
N1 Cd1 O4 141.55(19) 2_686 .
O5 Cd1 O3 108.7(3) . .
O2 Cd1 O3 152.4(2) . .
N1 Cd1 O3 89.47(18) 2_686 .
O4 Cd1 O3 55.52(18) . .
O5 Cd1 O1 138.5(3) . .
O2 Cd1 O1 53.9(2) . .
N1 Cd1 O1 81.7(2) 2_686 .
O4 Cd1 O1 88.1(2) . .
O3 Cd1 O1 98.87(19) . .
O5 Cd1 O6 50.6(3) . .
O2 Cd1 O6 94.4(3) . .
N1 Cd1 O6 77.2(2) 2_686 .
O4 Cd1 O6 127.7(3) . .
O3 Cd1 O6 112.6(3) . .
O1 Cd1 O6 141.5(3) . .
O5 Cd1 C19 95.3(3) . .
O2 Cd1 C19 136.4(3) . .
N1 Cd1 C19 116.4(2) 2_686 .
O4 Cd1 C19 27.6(2) . .
O3 Cd1 C19 28.0(2) . .
O1 Cd1 C19 94.9(2) . .
O6 Cd1 C19 123.3(3) . .
O5 Cd1 C18 117.8(3) . .
O2 Cd1 C18 27.6(2) . .
N1 Cd1 C18 84.3(2) 2_686 .
O4 Cd1 C18 102.4(2) . .
O3 Cd1 C18 125.3(2) . .
O1 Cd1 C18 26.4(2) . .
O6 Cd1 C18 118.6(3) . .
C19 Cd1 C18 117.4(2) . .
C18 O1 Cd1 88.7(5) . .
C18 O2 Cd1 95.4(5) . .
C19 O3 Cd1 90.7(4) . .
C19 O4 Cd1 91.5(4) . .
C23 O5 Cd1 101.5(6) . .
C23 O6 Cd1 88.5(7) . .
C1 N1 C5 116.5(6) . .
C1 N1 Cd1 117.6(5) . 2_686
C5 N1 Cd1 125.6(5) . 2_686
C9 N2 C8 120.0(6) . .
C9 N2 C11 121.5(6) . .
C8 N2 C11 118.5(6) . .
N1 C1 C2 123.7(7) . .
C3 C2 C1 119.8(7) . .
C2 C3 C4 116.6(6) . .
C2 C3 C6 120.4(6) . .
C4 C3 C6 122.9(6) . .
C5 C4 C3 119.8(7) . .
N1 C5 C4 123.3(7) . .
C7 C6 C10 116.8(6) . .
C7 C6 C3 121.1(6) . .
C10 C6 C3 122.1(6) . .
C8 C7 C6 121.1(6) . .
N2 C8 C7 120.7(6) . .
N2 C9 C10 121.3(7) . .
C9 C10 C6 120.1(7) . .
C12 C11 N2 111.8(6) . .
C13 C12 C17 117.9(7) . .
C13 C12 C11 122.7(7) . .
C17 C12 C11 119.4(7) . .
C14 C13 C12 121.7(8) . .
C13 C14 C15 120.8(7) . .
C14 C15 C16 119.0(7) . .
C14 C15 C18 121.0(7) . .
C16 C15 C18 120.0(8) . .
C17 C16 C15 119.5(8) . .
C12 C17 C16 121.2(7) . .
O1 C18 O2 121.7(7) . .
O1 C18 C15 120.1(8) . .
O2 C18 C15 118.2(7) . .
O1 C18 Cd1 64.9(4) . .
O2 C18 Cd1 57.1(4) . .
C15 C18 Cd1 172.3(6) . .
O4 C19 O3 122.1(6) . .
O4 C19 C20 119.5(6) . .
O3 C19 C20 118.3(7) . .
O4 C19 Cd1 60.9(3) . .
O3 C19 Cd1 61.3(3) . .
C20 C19 Cd1 173.8(5) . .
C21 C20 C22 119.1(6) . .
C21 C20 C19 121.4(6) . .
C22 C20 C19 119.5(6) . .
C20 C21 C22 121.0(6) . 2_765
C20 C22 C21 119.9(7) . 2_765
O5 C23 O6 118.9(8) . .
O5 C23 C24 120.9(9) . .
O6 C23 C24 120.1(9) . .
C26 C24 C25 119.0(7) . .
C26 C24 C23 120.6(7) . .
C25 C24 C23 120.3(7) . .
C24 C25 C26 120.9(7) . 2_666
C24 C26 C25 120.1(7) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.313(7) .
Cd1 O2 2.323(5) .
Cd1 N1 2.331(5) 2_686
Cd1 O4 2.347(5) .
Cd1 O3 2.354(5) .
Cd1 O1 2.496(7) .
Cd1 O6 2.558(8) .
Cd1 C19 2.684(6) .
Cd1 C18 2.756(8) .
O1 C18 1.227(10) .
O2 C18 1.281(10) .
O3 C19 1.259(9) .
O4 C19 1.243(9) .
O5 C23 1.199(12) .
O6 C23 1.231(12) .
N1 C1 1.321(9) .
N1 C5 1.322(9) .
N1 Cd1 2.331(5) 2_686
N2 C9 1.336(9) .
N2 C8 1.339(9) .
N2 C11 1.499(8) .
C1 C2 1.375(11) .
C2 C3 1.368(10) .
C3 C4 1.376(10) .
C3 C6 1.480(9) .
C4 C5 1.375(10) .
C6 C7 1.386(9) .
C6 C10 1.387(10) .
C7 C8 1.364(10) .
C9 C10 1.374(10) .
C11 C12 1.489(10) .
C12 C13 1.380(10) .
C12 C17 1.386(11) .
C13 C14 1.365(11) .
C14 C15 1.373(11) .
C15 C16 1.399(10) .
C15 C18 1.507(10) .
C16 C17 1.387(11) .
C19 C20 1.508(8) .
C20 C21 1.380(10) .
C20 C22 1.386(9) .
C21 C22 1.387(9) 2_765
C22 C21 1.387(9) 2_765
C23 C24 1.485(10) .
C24 C26 1.371(11) .
C24 C25 1.383(11) .
C25 C26 1.388(11) 2_666
C26 C25 1.388(11) 2_666
