#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200361.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_7200361
loop_
_publ_author_name
'Liu, Tianfu'
'Lü, Jian'
'Shi, Linxi'
'Guo, Zhengang'
'Cao, Rong'
_publ_section_title
;
 Conformation control of a flexible 1,4-phenylenediacetate ligand in
 coordination complexes: a rigidity-modulated strategy
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              583
_journal_paper_doi               10.1039/b813444h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H18 Cd N2 O4, O'
_chemical_formula_sum            'C20 H18 Cd N2 O5'
_chemical_formula_weight         478.76
_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                112.508(6)
_cell_angle_beta                 106.884(11)
_cell_angle_gamma                96.478(4)
_cell_formula_units_Z            2
_cell_length_a                   9.814(3)
_cell_length_b                   10.545(3)
_cell_length_c                   10.595(3)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4632
_cell_measurement_theta_min      2.1609
_cell_volume                     937.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 95.2000
_diffrn_measured_fraction_theta_max 27.4632
_diffrn_measurement_device_type
;
Mercury2 (2x2 bin mode)
;
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7146
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         4091
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0953P)²+0.9312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                2693
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813444h.txt
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200361
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 -0.11658(7) 0.05243(5) 0.34682(6) 0.0395(2) Uani 1 1 d . . .
C1 C 0.1929(10) 0.1366(8) 0.4581(10) 0.047(2) Uani 1 1 d . . .
C2 C 0.3574(10) 0.2000(11) 0.5116(13) 0.067(3) Uani 1 1 d . . .
H2A H 0.4125 0.1572 0.5721 0.080 Uiso 1 1 calc R . .
H2B H 0.3894 0.1814 0.4272 0.080 Uiso 1 1 calc R . .
C3 C 0.3862(8) 0.3580(9) 0.6021(10) 0.047(2) Uani 1 1 d . . .
C4 C 0.3586(10) 0.4489(9) 0.5400(10) 0.051(2) Uani 1 1 d . . .
H4 H 0.3210 0.4118 0.4362 0.061 Uiso 1 1 calc R . .
C5 C 0.3838(10) 0.5966(9) 0.6250(10) 0.050(2) Uani 1 1 d . . .
H5 H 0.3628 0.6560 0.5772 0.061 Uiso 1 1 calc R . .
C6 C 0.4376(8) 0.6543(9) 0.7735(10) 0.0469(19) Uani 1 1 d . . .
C7 C 0.4660(10) 0.5653(11) 0.8404(12) 0.066(3) Uani 1 1 d . . .
H7 H 0.5024 0.6034 0.9444 0.079 Uiso 1 1 calc R . .
C8 C 0.4415(10) 0.4197(9) 0.7561(11) 0.054(2) Uani 1 1 d . . .
H8 H 0.4629 0.3608 0.8044 0.064 Uiso 1 1 calc R . .
C9 C 0.4736(11) 0.8138(9) 0.8646(10) 0.060(2) Uani 1 1 d . . .
H9A H 0.5641 0.8601 0.8596 0.072 Uiso 1 1 calc R . .
H9B H 0.4915 0.8352 0.9684 0.072 Uiso 1 1 calc R . .
C10 C 0.3430(11) 0.8729(9) 0.8055(9) 0.055(2) Uani 1 1 d . . .
C11 C -0.0226(9) 0.3844(8) 0.5901(8) 0.0380(16) Uani 1 1 d . . .
H11 H 0.0416 0.3924 0.5399 0.046 Uiso 1 1 calc R . .
C12 C -0.0264(9) 0.5077(8) 0.7060(8) 0.0376(17) Uani 1 1 d . . .
H12 H 0.0347 0.5977 0.7339 0.045 Uiso 1 1 calc R . .
C13 C -0.1213(8) 0.4940(8) 0.7781(8) 0.0355(16) Uani 1 1 d . . .
C14 C -0.2058(9) 0.3575(7) 0.7335(8) 0.0377(17) Uani 1 1 d . . .
H14 H -0.2709 0.3429 0.7806 0.045 Uiso 1 1 calc R . .
C15 C -0.1928(9) 0.2431(8) 0.6184(9) 0.0428(18) Uani 1 1 d . . .
H15 H -0.2493 0.1505 0.5890 0.051 Uiso 1 1 calc R . .
C16 C -0.1264(8) 0.6141(8) 0.9011(8) 0.0370(16) Uani 1 1 d . . .
C17 C -0.1002(11) 0.7550(8) 0.9134(10) 0.054(2) Uani 1 1 d . . .
H17 H -0.0767 0.7733 0.8401 0.065 Uiso 1 1 calc R . .
C18 C -0.1090(11) 0.8638(8) 1.0318(10) 0.058(2) Uani 1 1 d . . .
H18 H -0.0994 0.9549 1.0327 0.069 Uiso 1 1 calc R . .
C19 C -0.1576(9) 0.7202(8) 1.1365(8) 0.0415(18) Uani 1 1 d . . .
H19 H -0.1767 0.7072 1.2142 0.050 Uiso 1 1 calc R . .
C20 C -0.1595(8) 0.6033(7) 1.0193(8) 0.0367(16) Uani 1 1 d . . .
H20 H -0.1835 0.5123 1.0168 0.044 Uiso 1 1 calc R . .
N1 N -0.1066(7) 0.2591(6) 0.5510(7) 0.0384(14) Uani 1 1 d . . .
N2 N -0.1303(7) 0.8512(6) 1.1472(7) 0.0393(15) Uani 1 1 d . . .
O1 O 0.1436(7) 0.0780(6) 0.5254(7) 0.0587(16) Uani 1 1 d . . .
O2 O 0.1114(7) 0.1486(6) 0.3531(6) 0.0535(15) Uani 1 1 d . . .
O3 O 0.2265(8) 0.8420(7) 0.8183(8) 0.0629(17) Uani 1 1 d . . .
O4 O 0.3677(7) 0.9522(7) 0.7460(8) 0.0627(17) Uani 1 1 d . . .
O5 O 0.3415(15) 0.8589(15) 0.1541(19) 0.183(6) 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
_geom_angle_publ_flag
N2 Cd1 O1 91.3(2) 1_544 2_556 ?
N2 Cd1 O2 87.8(2) 1_544 . ?
O1 Cd1 O2 122.5(2) 2_556 . ?
N2 Cd1 O4 94.9(2) 1_544 2_566 ?
O1 Cd1 O4 96.2(2) 2_556 2_566 ?
O2 Cd1 O4 141.1(2) . 2_566 ?
N2 Cd1 N1 179.1(2) 1_544 . ?
O1 Cd1 N1 88.7(2) 2_556 . ?
O2 Cd1 N1 93.0(2) . . ?
O4 Cd1 N1 84.2(2) 2_566 . ?
N2 Cd1 O3 90.1(2) 1_544 2_566 ?
O1 Cd1 O3 150.0(2) 2_556 2_566 ?
O2 Cd1 O3 87.5(2) . 2_566 ?
O4 Cd1 O3 53.8(2) 2_566 2_566 ?
N1 Cd1 O3 89.5(2) . 2_566 ?
N2 Cd1 O1 98.6(2) 1_544 . ?
O1 Cd1 O1 71.5(2) 2_556 . ?
O2 Cd1 O1 51.99(19) . . ?
O4 Cd1 O1 161.8(2) 2_566 . ?
N1 Cd1 O1 82.2(2) . . ?
O3 Cd1 O1 137.8(2) 2_566 . ?
N2 Cd1 C10 95.3(2) 1_544 2_566 ?
O1 Cd1 C10 123.8(3) 2_556 2_566 ?
O2 Cd1 C10 113.5(3) . 2_566 ?
O4 Cd1 C10 27.6(2) 2_566 2_566 ?
N1 Cd1 C10 84.0(2) . 2_566 ?
O3 Cd1 C10 26.4(2) 2_566 2_566 ?
O1 Cd1 C10 159.1(2) . 2_566 ?
O2 C1 O1 122.0(8) . . ?
O2 C1 C2 118.5(7) . . ?
O1 C1 C2 119.5(9) . . ?
C3 C2 C1 107.4(7) . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 115.9(8) . . ?
C4 C3 C2 122.5(9) . . ?
C8 C3 C2 121.6(8) . . ?
C3 C4 C5 122.4(8) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.4(8) . . ?
C5 C6 C9 120.8(8) . . ?
C7 C6 C9 120.7(9) . . ?
C6 C7 C8 120.5(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 121.9(8) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C6 C9 C10 109.9(7) . . ?
C6 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C6 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 O4 124.0(9) . . ?
O3 C10 C9 119.9(8) . . ?
O4 C10 C9 116.1(9) . . ?
O3 C10 Cd1 65.1(5) . 2_566 ?
O4 C10 Cd1 59.8(5) . 2_566 ?
C9 C10 Cd1 169.5(6) . 2_566 ?
N1 C11 C12 121.0(7) . . ?
N1 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 117.6(7) . . ?
C12 C13 C16 121.7(7) . . ?
C14 C13 C16 120.6(7) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C15 C14 122.2(7) . . ?
N1 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C20 C16 C17 113.8(6) . . ?
C20 C16 C13 123.7(6) . . ?
C17 C16 C13 122.5(6) . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C18 C17 124.9(7) . . ?
N2 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
N2 C19 C20 123.4(7) . . ?
N2 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C16 121.9(6) . . ?
C19 C20 H20 119.1 . . ?
C16 C20 H20 119.1 . . ?
C15 N1 C11 121.5(6) . . ?
C15 N1 Cd1 116.3(5) . . ?
C11 N1 Cd1 122.2(5) . . ?
C19 N2 C18 116.2(6) . . ?
C19 N2 Cd1 124.5(5) . 1_566 ?
C18 N2 Cd1 119.3(5) . 1_566 ?
C1 O1 Cd1 162.9(6) . 2_556 ?
C1 O1 Cd1 85.7(5) . . ?
Cd1 O1 Cd1 108.5(2) 2_556 . ?
C1 O2 Cd1 100.3(5) . . ?
C10 O3 Cd1 88.5(6) . 2_566 ?
C10 O4 Cd1 92.6(6) . 2_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.308(5) 1_544 ?
Cd1 O1 2.313(5) 2_556 ?
Cd1 O2 2.321(6) . ?
Cd1 O4 2.361(7) 2_566 ?
Cd1 N1 2.379(6) . ?
Cd1 O3 2.476(7) 2_566 ?
Cd1 C10 2.729(10) 2_566 ?
C1 O2 1.228(10) . ?
C1 O1 1.262(9) . ?
C1 C2 1.520(12) . ?
C2 C3 1.513(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.364(12) . ?
C3 C8 1.405(13) . ?
C4 C5 1.417(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(12) . ?
C6 C9 1.520(11) . ?
C7 C8 1.398(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.560(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.213(11) . ?
C10 O4 1.266(10) . ?
C10 Cd1 2.729(10) 2_566 ?
C11 N1 1.317(9) . ?
C11 C12 1.419(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(10) . ?
C13 C16 1.446(11) . ?
C14 C15 1.399(10) . ?
C14 H14 0.9500 . ?
C15 N1 1.290(9) . ?
C15 H15 0.9500 . ?
C16 C20 1.422(10) . ?
C16 C17 1.428(10) . ?
C17 C18 1.372(11) . ?
C17 H17 0.9500 . ?
C18 N2 1.349(10) . ?
C18 H18 0.9500 . ?
C19 N2 1.332(9) . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
