#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/89/2228928.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_2228928
loop_
_publ_author_name
'Cui, Yue'
'Gao, Qian'
'Wang, Huan-Huan'
'Wang, Lin'
'Xie, Ya-Bo'
_publ_section_title
;
 Diaquabis(2-oxo-2H-chromene-3-carboxylato-κ²O²,O³)cadmium
;
_journal_coeditor_code           ZL2335
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m126
_journal_paper_doi               10.1107/S1600536810053523
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H5 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H14 Cd O10'
_chemical_formula_sum            'C20 H14 Cd O10'
_chemical_formula_weight         526.72
_chemical_name_systematic
;
Diaquabis(2-oxo-2H-chromene-3-carboxylato-
κ²O²,O³)cadmium
;
_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
_cell_angle_alpha                93.37(3)
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                112.07(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6736(13)
_cell_length_b                   6.8838(14)
_cell_length_c                   10.477(2)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.20
_cell_volume                     444.68(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0169
_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)+(0.0217P)²+0.3208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                2033
_reflns_number_total             2040
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2335.cif
_cod_data_source_block           I
_cod_original_cell_volume        444.68(15)
_cod_database_code               2228928
_cod_database_fobs_code          2228928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.5000 0.0000 0.01268(6) Uani d S 1 . .
O O1 0.79598(18) 0.30467(18) 0.37932(11) 0.0144(2) Uani d . 1 . .
O O1W 1.00099(19) 0.79679(19) 0.10974(11) 0.0163(2) Uani d . 1 . .
H H1WA 0.8758 0.7921 0.0875 0.024 Uiso d R 1 . .
H H1WB 1.1256 0.8837 0.0939 0.024 Uiso d R 1 . .
O O2 0.93465(18) 0.33456(19) 0.19160(11) 0.0165(2) Uani d . 1 . .
O O3 0.64486(18) 0.35849(19) -0.01845(11) 0.0161(2) Uani d . 1 . .
O O4 0.31702(18) 0.12595(19) 0.01275(11) 0.0164(2) Uani d . 1 . .
C C1 0.6758(3) 0.2758(3) 0.59042(16) 0.0170(3) Uani d . 1 . .
H H1A 0.8180 0.2975 0.6218 0.020 Uiso calc R 1 . .
C C2 0.5088(3) 0.2453(3) 0.67327(16) 0.0186(3) Uani d . 1 . .
H H2A 0.5371 0.2462 0.7627 0.022 Uiso calc R 1 . .
C C3 0.2996(3) 0.2132(3) 0.62646(16) 0.0192(3) Uani d . 1 . .
H H3A 0.1869 0.1917 0.6841 0.023 Uiso calc R 1 . .
C C4 0.2562(3) 0.2127(3) 0.49686(16) 0.0162(3) Uani d . 1 . .
H H4A 0.1144 0.1926 0.4657 0.019 Uiso calc R 1 . .
C C5 0.4221(3) 0.2421(2) 0.41095(15) 0.0137(3) Uani d . 1 . .
C C6 0.6282(3) 0.2734(2) 0.46024(15) 0.0138(3) Uani d . 1 . .
C C7 0.3889(3) 0.2351(2) 0.27516(15) 0.0131(3) Uani d . 1 . .
H H7A 0.2487 0.2123 0.2398 0.016 Uiso calc R 1 . .
C C8 0.5526(3) 0.2604(2) 0.19545(15) 0.0123(3) Uani d . 1 . .
C C9 0.7689(3) 0.3026(2) 0.24937(15) 0.0127(3) Uani d . 1 . .
C C10 0.5040(3) 0.2474(2) 0.05228(15) 0.0127(3) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cd1 O3 2_765 . 180.0 ?
O3 Cd1 O1W 2_765 . 87.17(5) ?
O3 Cd1 O1W . . 92.83(5) ?
O3 Cd1 O1W 2_765 2_765 92.83(5) ?
O3 Cd1 O1W . 2_765 87.17(5) ?
O1W Cd1 O1W . 2_765 180.00(5) ?
O3 Cd1 O2 2_765 2_765 81.00(5) ?
O3 Cd1 O2 . 2_765 99.00(5) ?
O1W Cd1 O2 . 2_765 91.77(5) ?
O1W Cd1 O2 2_765 2_765 88.23(5) ?
O3 Cd1 O2 2_765 . 99.00(5) ?
O3 Cd1 O2 . . 81.00(5) ?
O1W Cd1 O2 . . 88.23(5) ?
O1W Cd1 O2 2_765 . 91.77(5) ?
O2 Cd1 O2 2_765 . 180.00(3) ?
C9 O1 C6 . . 122.72(13) ?
Cd1 O1W H1WA . . 100.6 ?
Cd1 O1W H1WB . . 100.5 ?
H1WA O1W H1WB . . 130.4 ?
C9 O2 Cd1 . . 123.19(11) ?
C10 O3 Cd1 . . 132.88(11) ?
C6 C1 C2 . . 117.96(16) ?
C6 C1 H1A . . 121.0 ?
C2 C1 H1A . . 121.0 ?
C1 C2 C3 . . 120.77(15) ?
C1 C2 H2A . . 119.6 ?
C3 C2 H2A . . 119.6 ?
C4 C3 C2 . . 120.30(16) ?
C4 C3 H3A . . 119.8 ?
C2 C3 H3A . . 119.8 ?
C3 C4 C5 . . 120.02(16) ?
C3 C4 H4A . . 120.0 ?
C5 C4 H4A . . 120.0 ?
C6 C5 C4 . . 118.38(15) ?
C6 C5 C7 . . 118.06(14) ?
C4 C5 C7 . . 123.54(15) ?
O1 C6 C5 . . 120.21(14) ?
O1 C6 C1 . . 117.23(15) ?
C5 C6 C1 . . 122.57(15) ?
C8 C7 C5 . . 121.68(15) ?
C8 C7 H7A . . 119.2 ?
C5 C7 H7A . . 119.2 ?
C7 C8 C9 . . 119.32(14) ?
C7 C8 C10 . . 118.64(14) ?
C9 C8 C10 . . 122.04(14) ?
O2 C9 O1 . . 114.46(14) ?
O2 C9 C8 . . 127.61(15) ?
O1 C9 C8 . . 117.92(14) ?
O4 C10 O3 . . 124.02(15) ?
O4 C10 C8 . . 115.83(14) ?
O3 C10 C8 . . 120.11(14) ?
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 O3 2_765 2.1961(13) ?
Cd1 O3 . 2.1961(13) ?
Cd1 O1W . 2.2824(13) ?
Cd1 O1W 2_765 2.2824(13) ?
Cd1 O2 2_765 2.3360(13) ?
Cd1 O2 . 2.3360(13) ?
O1 C9 . 1.3673(19) ?
O1 C6 . 1.3810(19) ?
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8500 ?
O2 C9 . 1.227(2) ?
O3 C10 . 1.257(2) ?
O4 C10 . 1.256(2) ?
C1 C6 . 1.390(2) ?
C1 C2 . 1.391(2) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.400(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.381(2) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.407(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.390(2) ?
C5 C7 . 1.430(2) ?
C7 C8 . 1.357(2) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.453(2) ?
C8 C10 . 1.517(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O4 2_665 0.85 1.90 2.6877(18) 153
O1W H1WB O4 1_665 0.85 1.94 2.721(2) 153
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cd1 O2 C9 2_765 . . . 151.16(12) ?
O3 Cd1 O2 C9 . . . . -28.84(12) ?
O1W Cd1 O2 C9 . . . . 64.31(13) ?
O1W Cd1 O2 C9 2_765 . . . -115.69(13) ?
O1W Cd1 O3 C10 . . . . -87.46(15) ?
O1W Cd1 O3 C10 2_765 . . . 92.54(15) ?
O2 Cd1 O3 C10 2_765 . . . -179.70(15) ?
O2 Cd1 O3 C10 . . . . 0.30(15) ?
C6 C1 C2 C3 . . . . 0.0(2) ?
C1 C2 C3 C4 . . . . -0.4(3) ?
C2 C3 C4 C5 . . . . 0.7(2) ?
C3 C4 C5 C6 . . . . -0.7(2) ?
C3 C4 C5 C7 . . . . 177.35(15) ?
C9 O1 C6 C5 . . . . -1.3(2) ?
C9 O1 C6 C1 . . . . 178.95(14) ?
C4 C5 C6 O1 . . . . -179.43(14) ?
C7 C5 C6 O1 . . . . 2.4(2) ?
C4 C5 C6 C1 . . . . 0.3(2) ?
C7 C5 C6 C1 . . . . -177.83(14) ?
C2 C1 C6 O1 . . . . 179.78(14) ?
C2 C1 C6 C5 . . . . 0.0(2) ?
C6 C5 C7 C8 . . . . -0.7(2) ?
C4 C5 C7 C8 . . . . -178.75(15) ?
C5 C7 C8 C9 . . . . -2.1(2) ?
C5 C7 C8 C10 . . . . 178.98(14) ?
Cd1 O2 C9 O1 . . . . -149.14(10) ?
Cd1 O2 C9 C8 . . . . 32.0(2) ?
C6 O1 C9 O2 . . . . 179.45(13) ?
C6 O1 C9 C8 . . . . -1.5(2) ?
C7 C8 C9 O2 . . . . -177.95(16) ?
C10 C8 C9 O2 . . . . 0.9(3) ?
C7 C8 C9 O1 . . . . 3.2(2) ?
C10 C8 C9 O1 . . . . -177.92(13) ?
Cd1 O3 C10 O4 . . . . -156.56(12) ?
Cd1 O3 C10 C8 . . . . 25.5(2) ?
C7 C8 C10 O4 . . . . -31.7(2) ?
C9 C8 C10 O4 . . . . 149.44(15) ?
C7 C8 C10 O3 . . . . 146.42(16) ?
C9 C8 C10 O3 . . . . -32.5(2) ?
