#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213865.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_7213865
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         'C18 H20 Cd Cl2 N2 O5'
_chemical_formula_sum            'C18 H20 Cd Cl2 N2 O5'
_chemical_formula_weight         527.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 103.582(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.971(4)
_cell_length_b                   16.246(3)
_cell_length_c                   16.318(4)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4025
_cell_measurement_theta_min      2.0363
_cell_volume                     4115.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury2 '
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15672
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bulk
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+7.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4000
_reflns_number_total             4675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42164c.txt
_cod_data_source_block           3-rcx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4115.7(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.892042(17) 0.014934(16) 0.284873(16) 0.04608(12) Uani 1 1 d . . .
Cl1 Cl 0.72676(7) 0.01905(8) 0.22432(7) 0.0661(3) Uani 1 1 d . . .
Cl2 Cl 1.06540(7) 0.00240(8) 0.35351(6) 0.0640(3) Uani 1 1 d . . .
O1 O 0.8935(2) 0.15779(18) 0.31126(19) 0.0699(9) Uani 1 1 d . . .
O2 O 0.88244(18) 0.07656(15) 0.41626(17) 0.0529(6) Uani 1 1 d . . .
O1WA O 0.9136(5) 0.7571(5) 0.6697(5) 0.093(2) Uiso 0.50 1 d P A 2
O1WB O 0.9705(11) 0.7412(11) 0.7142(10) 0.096(5) Uiso 0.25 1 d P . 1
O1WC O 1.0000 0.2268(12) 0.7500 0.153(6) Uiso 0.50 2 d SP . .
O2WA O 0.9015(17) 0.5960(11) 0.7138(13) 0.159(8) Uiso 0.49(3) 1 d P B 2
O2WB O 0.9509(14) 0.5820(9) 0.7475(12) 0.142(7) Uiso 0.51(3) 1 d P . 1
O3WA O 1.0375(13) 0.455(2) 0.6982(15) 0.140(10) Uiso 0.31(2) 1 d P C 2
O3WB O 1.0387(5) 0.3974(7) 0.6783(5) 0.123(4) Uiso 0.69(2) 1 d P C 1
N1 N 0.8760(2) 0.88814(18) 0.3462(2) 0.0510(7) Uani 1 1 d . . .
N2 N 0.8315(2) 0.51136(17) 0.54204(19) 0.0455(7) Uani 1 1 d D . .
C1 C 0.9168(2) 0.8742(2) 0.4257(3) 0.0513(8) Uani 1 1 d . . .
H1 H 0.9529 0.9147 0.4550 0.062 Uiso 1 1 calc R . .
C2 C 0.9071(2) 0.8012(2) 0.4666(2) 0.0492(8) Uani 1 1 d . . .
H2 H 0.9365 0.7932 0.5224 0.059 Uiso 1 1 calc R . .
C3 C 0.8534(2) 0.7401(2) 0.4239(3) 0.0471(8) Uani 1 1 d . . .
C4 C 0.8093(3) 0.7555(3) 0.3412(3) 0.0634(11) Uani 1 1 d . . .
H3 H 0.7715 0.7169 0.3108 0.076 Uiso 1 1 calc R . .
C5 C 0.8234(3) 0.8302(3) 0.3054(3) 0.0626(10) Uani 1 1 d . . .
H4 H 0.7946 0.8403 0.2498 0.075 Uiso 1 1 calc R . .
C6 C 0.8442(2) 0.6602(2) 0.4653(2) 0.0457(8) Uani 1 1 d D . .
C7 C 0.9165(2) 0.6215(2) 0.5131(2) 0.0595(10) Uani 1 1 d D . .
H5 H 0.9703 0.6461 0.5196 0.071 Uiso 1 1 calc R . .
C8 C 0.9097(2) 0.5472(2) 0.5508(2) 0.0564(9) Uani 1 1 d D . .
H6 H 0.9588 0.5215 0.5825 0.068 Uiso 1 1 calc R . .
C9 C 0.7604(2) 0.5471(2) 0.4965(2) 0.0479(8) Uani 1 1 d D . .
H7 H 0.7072 0.5216 0.4912 0.057 Uiso 1 1 calc R . .
C10 C 0.7654(2) 0.6213(2) 0.4574(2) 0.0509(8) Uani 1 1 d D . .
H8 H 0.7156 0.6455 0.4255 0.061 Uiso 1 1 calc R . .
C11 C 0.8259(3) 0.4298(2) 0.5824(3) 0.0526(9) Uani 1 1 d . . .
H10 H 0.7688 0.4234 0.5925 0.063 Uiso 1 1 calc R . .
H9 H 0.8671 0.4281 0.6365 0.063 Uiso 1 1 calc R . .
C12 C 0.8435(2) 0.3587(2) 0.5288(2) 0.0396(7) Uani 1 1 d . . .
C13 C 0.8589(2) 0.2817(2) 0.5662(2) 0.0455(7) Uani 1 1 d . . .
H11 H 0.8611 0.2763 0.6234 0.055 Uiso 1 1 calc R . .
C14 C 0.8710(2) 0.2132(2) 0.5207(2) 0.0451(7) Uani 1 1 d . . .
H12 H 0.8797 0.1620 0.5468 0.054 Uiso 1 1 calc R . .
C15 C 0.8703(2) 0.2209(2) 0.4359(2) 0.0398(7) Uani 1 1 d . . .
C16 C 0.8572(2) 0.2982(2) 0.3982(2) 0.0423(7) Uani 1 1 d . . .
H13 H 0.8584 0.3041 0.3418 0.051 Uiso 1 1 calc R . .
C17 C 0.8426(2) 0.3665(2) 0.4435(2) 0.0435(7) Uani 1 1 d . . .
H14 H 0.8322 0.4175 0.4172 0.052 Uiso 1 1 calc R . .
C18 C 0.8831(2) 0.1469(2) 0.3854(2) 0.0469(8) 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
N1 Cd1 O1 142.06(11) 1_545 .
N1 Cd1 O2 87.08(10) 1_545 .
O1 Cd1 O2 55.08(9) . .
N1 Cd1 Cl2 113.20(9) 1_545 2_755
O1 Cd1 Cl2 104.49(8) . 2_755
O2 Cd1 Cl2 157.23(7) . 2_755
N1 Cd1 Cl1 88.95(8) 1_545 .
O1 Cd1 Cl1 90.57(9) . .
O2 Cd1 Cl1 93.25(7) . .
Cl2 Cd1 Cl1 97.21(4) 2_755 .
N1 Cd1 C18 114.26(12) 1_545 .
O1 Cd1 C18 27.82(11) . .
O2 Cd1 C18 27.31(10) . .
Cl2 Cd1 C18 131.92(9) 2_755 .
Cl1 Cd1 C18 90.95(8) . .
N1 Cd1 Cl2 87.78(8) 1_545 .
O1 Cd1 Cl2 91.86(9) . .
O2 Cd1 Cl2 86.35(7) . .
Cl2 Cd1 Cl2 84.30(4) 2_755 .
Cl1 Cd1 Cl2 176.72(4) . .
C18 Cd1 Cl2 90.18(8) . .
Cd1 Cl2 Cd1 95.00(4) 2_755 .
C18 O1 Cd1 92.2(2) . .
C18 O2 Cd1 90.8(2) . .
C1 N1 C5 118.3(3) . .
C1 N1 Cd1 119.5(2) . 1_565
C5 N1 Cd1 122.1(3) . 1_565
C9 N2 C8 121.0(3) . .
C9 N2 C11 120.0(3) . .
C8 N2 C11 119.0(3) . .
N1 C1 C2 122.1(3) . .
C3 C2 C1 119.7(4) . .
C2 C3 C4 118.1(3) . .
C2 C3 C6 120.8(3) . .
C4 C3 C6 121.1(3) . .
C5 C4 C3 118.1(4) . .
N1 C5 C4 123.6(4) . .
C7 C6 C10 117.7(3) . .
C7 C6 C3 119.6(3) . .
C10 C6 C3 122.7(3) . .
C8 C7 C6 120.6(3) . .
N2 C8 C7 119.9(4) . .
N2 C9 C10 120.3(3) . .
C9 C10 C6 120.5(3) . .
N2 C11 C12 112.6(3) . .
C13 C12 C17 118.7(3) . .
C13 C12 C11 118.1(3) . .
C17 C12 C11 123.2(3) . .
C14 C13 C12 121.7(3) . .
C13 C14 C15 119.7(3) . .
C14 C15 C16 119.1(3) . .
C14 C15 C18 120.4(3) . .
C16 C15 C18 120.5(3) . .
C17 C16 C15 121.0(3) . .
C16 C17 C12 119.8(3) . .
O2 C18 O1 121.7(3) . .
O2 C18 C15 119.8(3) . .
O1 C18 C15 118.5(3) . .
O2 C18 Cd1 61.93(19) . .
O1 C18 Cd1 59.95(19) . .
C15 C18 Cd1 174.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.330(3) 1_545
Cd1 O1 2.360(3) .
Cd1 O2 2.404(3) .
Cd1 Cl2 2.5147(12) 2_755
Cd1 Cl1 2.5931(13) .
Cd1 C18 2.724(3) .
Cd1 Cl2 2.7396(13) .
Cl2 Cd1 2.5147(12) 2_755
O1 C18 1.272(5) .
O2 C18 1.250(5) .
O1WB O1WB 1.32(3) 2_756
O2WB O2WB 1.55(4) 2_756
N1 C1 1.328(5) .
N1 C5 1.331(5) .
N1 Cd1 2.330(3) 1_565
N2 C9 1.335(5) .
N2 C8 1.355(5) .
N2 C11 1.493(5) .
C1 C2 1.387(5) .
C2 C3 1.387(5) .
C3 C4 1.390(6) .
C3 C6 1.486(5) .
C4 C5 1.388(6) .
C6 C7 1.384(5) .
C6 C10 1.387(5) .
C7 C8 1.370(6) .
C9 C10 1.375(6) .
C11 C12 1.514(5) .
C12 C13 1.388(5) .
C12 C17 1.394(5) .
C13 C14 1.376(5) .
C14 C15 1.388(5) .
C15 C16 1.393(5) .
C15 C18 1.498(5) .
C16 C17 1.383(5) .
