#------------------------------------------------------------------------------
#$Date: 2017-03-29 17:39:38 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/82/2218240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218240
loop_
_publ_author_name
'Liu, Ji-Wei'
'Ng, Seik Weng'
_publ_section_title
Poly[bis(μ₂-benzyloxyacetato-κ³O,O':O'')cadmium(II)]
_journal_coeditor_code           SG2235
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_paper_doi               10.1107/S1600536808010799
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C9 H9 O3)2]'
_chemical_formula_moiety         'C18 H18 Cd O6'
_chemical_formula_sum            'C18 H18 Cd O6'
_chemical_formula_weight         442.72
_chemical_name_systematic
Poly[bis(μ₂-benzyloxyacetato-κ³O,O':O'')cadmium(II)]
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7430(2)
_cell_length_b                   8.9449(2)
_cell_length_c                   15.4736(4)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.6
_cell_volume                     933.30(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001); OLEX (Dolomanov et al.,  2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω'
_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    0.0407
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5780
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.878
_refine_ls_abs_structure_details 'Flack (1983), 501 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0437
_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)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                1483
_reflns_number_total             1639
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2235.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_database_code               2218240
_cod_database_fobs_code          2218240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 1.0000 1.0000 0.01184(4) 0.0405(3) Uani d S 1 . .
O O1 1.2315(7) 0.8208(5) 0.0358(3) 0.0481(12) Uani d . 1 . .
O O2 1.2948(7) 0.5938(5) 0.0869(3) 0.0495(12) Uani d . 1 . .
O O3 0.9048(6) 0.8466(5) 0.1304(3) 0.0443(11) Uani d . 1 B .
C C1 1.1913(10) 0.7127(7) 0.0819(4) 0.0385(15) Uani d . 1 . .
C C2 1.0100(14) 0.7103(6) 0.1367(4) 0.0427(13) Uani d . 1 . .
H H2A 0.9248 0.6287 0.1186 0.051 Uiso calc R 1 . .
H H2B 1.0472 0.6931 0.1964 0.051 Uiso calc R 1 . .
C C3 0.7017(11) 0.8363(9) 0.1615(5) 0.059(2) Uani d D 1 . .
H H3A 0.6423 0.7463 0.1381 0.070 Uiso calc R 1 A 1
H H3B 0.6276 0.9209 0.1392 0.070 Uiso calc R 1 A 1
C C4 0.680(3) 0.834(2) 0.2552(5) 0.060(3) Uani d PGDU 0.50 B 1
C C5 0.567(2) 0.7180(17) 0.2895(9) 0.100(5) Uani d PGU 0.50 B 1
H H5 0.5061 0.6494 0.2529 0.119 Uiso calc PR 0.50 B 1
C C6 0.545(3) 0.705(2) 0.3785(10) 0.124(6) Uani d PGU 0.50 B 1
H H6 0.4689 0.6276 0.4014 0.149 Uiso calc PR 0.50 B 1
C C7 0.636(3) 0.807(2) 0.4332(5) 0.127(8) Uani d PGU 0.50 B 1
H H7 0.6206 0.7986 0.4927 0.152 Uiso calc PR 0.50 B 1
C C8 0.749(4) 0.923(2) 0.3989(9) 0.135(5) Uani d PGU 0.50 B 1
H H8 0.8096 0.9915 0.4355 0.162 Uiso calc PR 0.50 B 1
C C9 0.771(4) 0.936(2) 0.3099(10) 0.108(5) Uani d PGU 0.50 B 1
H H9 0.8468 1.0133 0.2870 0.130 Uiso calc PR 0.50 B 1
C C4' 0.704(3) 0.8030(19) 0.2550(5) 0.060(3) Uani d PGD 0.50 B 2
C C5' 0.682(3) 0.6579(16) 0.2856(9) 0.100(5) Uani d PG 0.50 B 2
H H5' 0.6602 0.5798 0.2471 0.119 Uiso calc PR 0.50 B 2
C C6' 0.691(3) 0.6296(17) 0.3739(10) 0.124(6) Uani d PG 0.50 B 2
H H6' 0.6755 0.5325 0.3943 0.149 Uiso calc PR 0.50 B 2
C C7' 0.723(3) 0.746(2) 0.4315(6) 0.127(8) Uani d PG 0.50 B 2
H H7' 0.7288 0.7273 0.4905 0.152 Uiso calc PR 0.50 B 2
C C8' 0.745(4) 0.891(2) 0.4009(9) 0.135(5) Uani d PG 0.50 B 2
H H8' 0.7667 0.9695 0.4395 0.162 Uiso calc PR 0.50 B 2
C C9' 0.736(4) 0.9198(16) 0.3127(10) 0.108(5) Uani d PG 0.50 B 2
H H9' 0.7514 1.0168 0.2922 0.130 Uiso calc PR 0.50 B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O1 . 2_775 161.2(3) yes
O1 Cd1 O2 . 3_465 105.9(2) yes
O1 Cd1 O2 . 4_755 87.2(2) yes
O1 Cd1 O3 . . 69.6(2) yes
O1 Cd1 O3 . 2_775 95.5(2) yes
O1 Cd1 O2 2_775 3_465 87.2(2) yes
O1 Cd1 O2 2_775 4_755 105.9(2) yes
O1 Cd1 O3 2_775 2_775 69.6(2) yes
O1 Cd1 O3 2_775 . 95.5(2) yes
O2 Cd1 O2 3_465 4_755 93.3(3) yes
O2 Cd1 O3 3_465 . 98.3(2) yes
O2 Cd1 O3 3_465 2_775 156.2(2) yes
O2 Cd1 O3 4_755 . 156.2(2) yes
O2 Cd1 O3 4_755 2_775 98.3(2) yes
O3 Cd1 O3 . 2_775 79.1(2) yes
C1 O1 Cd1 . . 119.9(4) ?
C1 O2 Cd1 . 3_565 127.8(5) ?
C2 O3 C3 . . 113.3(6) ?
C2 O3 Cd1 . . 114.5(4) ?
C3 O3 Cd1 . . 123.1(4) ?
O1 C1 O2 . . 124.7(6) ?
O1 C1 C2 . . 121.5(5) ?
O2 C1 C2 . . 113.8(6) ?
O3 C2 C1 . . 111.1(5) ?
O3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
O3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
O3 C3 C4 . . 115.1(10) ?
O3 C3 C4' . . 109.0(11) ?
O3 C3 H3A . . 108.5 ?
C4 C3 H3A . . 108.5 ?
C4' C3 H3A . . 101.8 ?
O3 C3 H3B . . 108.5 ?
C4 C3 H3B . . 108.5 ?
C4' C3 H3B . . 120.9 ?
H3A C3 H3B . . 107.5 ?
C5 C4 C9 . . 120.0 ?
C5 C4 C3 . . 116.6(12) ?
C9 C4 C3 . . 123.4(12) ?
C6 C5 C4 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C9 C8 C7 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C4 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C4 C9 H9 . . 120.0 ?
C5' C4' C9' . . 120.0 ?
C5' C4' C3 . . 121.4(12) ?
C9' C4' C3 . . 118.6(12) ?
C6' C5' C4' . . 120.0 ?
C6' C5' H5' . . 120.0 ?
C4' C5' H5' . . 120.0 ?
C5' C6' C7' . . 120.0 ?
C5' C6' H6' . . 120.0 ?
C7' C6' H6' . . 120.0 ?
C6' C7' C8' . . 120.0 ?
C6' C7' H7' . . 120.0 ?
C8' C7' H7' . . 120.0 ?
C9' C8' C7' . . 120.0 ?
C9' C8' H8' . . 120.0 ?
C7' C8' H8' . . 120.0 ?
C8' C9' C4' . . 120.0 ?
C8' C9' H9' . . 120.0 ?
C4' C9' H9' . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.268(4) yes
Cd1 O1 2_775 2.268(4) yes
Cd1 O2 3_465 2.226(5) yes
Cd1 O2 4_755 2.226(5) yes
Cd1 O3 . 2.379(4) yes
Cd1 O3 2_775 2.379(4) yes
O1 C1 . 1.232(8) ?
O2 C1 . 1.274(7) ?
O2 Cd1 3_565 2.226(5) ?
O3 C2 . 1.414(7) ?
O3 C3 . 1.455(8) ?
C1 C2 . 1.488(11) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.457(11) ?
C3 C4' . 1.477(11) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.3900 ?
C4 C9 . 1.3900 ?
C5 C6 . 1.3900 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.3900 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.3900 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.3900 ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C4' C5' . 1.3900 ?
C4' C9' . 1.3900 ?
C5' C6' . 1.3900 ?
C5' H5' . 0.9300 ?
C6' C7' . 1.3900 ?
C6' H6' . 0.9300 ?
C7' C8' . 1.3900 ?
C7' H7' . 0.9300 ?
C8' C9' . 1.3900 ?
C8' H8' . 0.9300 ?
C9' H9' . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O2 Cd1 O1 C1 3_465 -78.1(6)
O2 Cd1 O1 C1 4_755 -170.7(5)
O1 Cd1 O1 C1 2_775 54.5(5)
O3 Cd1 O1 C1 2_775 91.2(6)
O3 Cd1 O1 C1 . 15.0(5)
O2 Cd1 O3 C2 3_465 88.3(5)
O2 Cd1 O3 C2 4_755 -29.9(7)
O1 Cd1 O3 C2 2_775 176.3(5)
O1 Cd1 O3 C2 . -15.6(4)
O3 Cd1 O3 C2 2_775 -115.7(5)
O2 Cd1 O3 C3 3_465 -56.3(6)
O2 Cd1 O3 C3 4_755 -174.5(5)
O1 Cd1 O3 C3 2_775 31.7(5)
O1 Cd1 O3 C3 . -160.2(6)
O3 Cd1 O3 C3 2_775 99.7(5)
Cd1 O1 C1 O2 . 166.5(5)
Cd1 O1 C1 C2 . -12.5(9)
Cd1 O2 C1 O1 3_565 -25.2(10)
Cd1 O2 C1 C2 3_565 153.9(4)
C3 O3 C2 C1 . 163.3(6)
Cd1 O3 C2 C1 . 15.2(7)
O1 C1 C2 O3 . -2.7(10)
O2 C1 C2 O3 . 178.2(6)
C2 O3 C3 C4 . 76.0(10)
Cd1 O3 C3 C4 . -139.0(9)
C2 O3 C3 C4' . 64.4(10)
Cd1 O3 C3 C4' . -150.7(8)
O3 C3 C4 C5 . -128.2(12)
C4' C3 C4 C5 . -65(6)
O3 C3 C4 C9 . 49.7(12)
C4' C3 C4 C9 . 113(7)
C3 C4 C5 C6 . 178.0(15)
C3 C4 C9 C8 . -177.8(16)
O3 C3 C4' C5' . -97.6(15)
C4 C3 C4' C5' . 141(8)
O3 C3 C4' C9' . 80.5(10)
C4 C3 C4' C9' . -41(7)
C3 C4' C5' C6' . 178.1(17)
C3 C4' C9' C8' . -178.1(17)
