#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/72/2207201.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_2207201
loop_
_publ_author_name
'Ai-Yun Fu'
'Da-Qi Wang'
'Yong-Ling Sun'
_publ_section_title
;
 Hexaaquacadmium(II) bis{4-[2-(4-hydroxyphenyl)-2-propyl]phenolate}
 dihydrate
;
_journal_coeditor_code           CV6591
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2353
_journal_page_last               m2354
_journal_paper_doi               10.1107/S1600536805033167
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (H2 O)6] (C15 H15 O2)2 , 2H2 O'
_chemical_formula_moiety         'Cd H12 O6 2+ , 2C15 H15 O2 - , 2H2 O'
_chemical_formula_sum            'C30 H46 Cd O12'
_chemical_formula_weight         711.07
_chemical_name_systematic
;
Hexaaquacadmium(II) bis{4-[2-(4-hydroxyphenyl)-2-propyl]phenolate} dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4207(18)
_cell_length_b                   10.976(2)
_cell_length_c                   28.962(4)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.779
_cell_volume                     3312.6(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0399
_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       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.7337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0488
_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)+(0.0537P)²+10.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1681
_reflns_number_total             2944
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6591.cif
_cod_data_source_block           I
_cod_database_code               2207201
_cod_database_fobs_code          2207201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_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_type_symbol
Cd1 0.5000 0.5000 0.5000 0.0475(2) Uani d SD 1 Cd
O1 1.3156(3) 0.3368(3) 0.91537(12) 0.0445(9) Uani d . 1 O
O2 0.4932(3) 0.4795(3) 0.92286(12) 0.0394(9) Uani d . 1 O
H2 0.4395 0.4256 0.9196 0.059 Uiso calc R 1 H
O3 0.6262(5) 0.6305(4) 0.45757(18) 0.0859(15) Uani d . 1 O
H16 0.5673 0.6975 0.4613 0.103 Uiso d R 1 H
H17 0.6824 0.6800 0.4788 0.103 Uiso d R 1 H
O4 0.5637(6) 0.6035(4) 0.56802(16) 0.0924(17) Uani d D 1 O
H18 0.5393 0.6691 0.5687 0.111 Uiso d R 1 H
H19 0.5001 0.5487 0.5831 0.111 Uiso d R 1 H
O5 0.3270(4) 0.6396(4) 0.49685(13) 0.0520(10) Uani d . 1 O
H20 0.3693 0.7051 0.4960 0.062 Uiso d R 1 H
H21 0.2863 0.6361 0.4716 0.062 Uiso d R 1 H
O6 0.4378(6) 0.8604(4) 0.49444(15) 0.0897(18) Uani d . 1 O
H22 0.4506 0.8996 0.5188 0.108 Uiso d R 1 H
H23 0.4532 0.9082 0.4722 0.108 Uiso d R 1 H
C1 0.8986(5) 0.4225(5) 0.79068(17) 0.0350(12) Uani d . 1 C
C2 1.0177(5) 0.3997(4) 0.82049(17) 0.0333(12) Uani d . 1 C
C3 1.1222(5) 0.4763(5) 0.82318(18) 0.0376(13) Uani d . 1 C
H3 1.1250 0.5445 0.8042 0.045 Uiso calc R 1 H
C4 1.2242(5) 0.4549(5) 0.85343(19) 0.0437(14) Uani d . 1 C
H4A 1.2936 0.5082 0.8538 0.052 Uiso calc R 1 H
C5 1.2233(5) 0.3556(5) 0.88277(17) 0.0368(12) Uani d . 1 C
C6 1.1228(5) 0.2746(5) 0.8790(2) 0.0432(14) Uani d . 1 C
H6 1.1221 0.2047 0.8972 0.052 Uiso calc R 1 H
C7 1.0228(5) 0.2960(5) 0.84864(19) 0.0408(13) Uani d . 1 C
H7 0.9565 0.2394 0.8468 0.049 Uiso calc R 1 H
C8 0.7851(5) 0.4390(5) 0.82416(17) 0.0321(11) Uani d . 1 C
C9 0.7848(5) 0.5332(5) 0.85636(19) 0.0426(14) Uani d . 1 C
H9 0.8521 0.5888 0.8563 0.051 Uiso calc R 1 H
C10 0.6868(5) 0.5468(5) 0.88868(19) 0.0422(13) Uani d . 1 C
H10 0.6899 0.6114 0.9095 0.051 Uiso calc R 1 H
C11 0.5861(5) 0.4669(4) 0.89039(17) 0.0324(12) Uani d . 1 C
C12 0.5843(5) 0.3755(5) 0.85766(19) 0.0465(14) Uani d . 1 C
H12 0.5158 0.3212 0.8573 0.056 Uiso calc R 1 H
C13 0.6817(5) 0.3620(5) 0.82521(19) 0.0456(14) Uani d . 1 C
H13 0.6764 0.2993 0.8037 0.055 Uiso calc R 1 H
C14 0.8786(5) 0.3161(5) 0.75721(19) 0.0462(14) Uani d . 1 C
H14A 0.8041 0.3312 0.7386 0.055 Uiso calc R 1 H
H14B 0.8667 0.2422 0.7744 0.055 Uiso calc R 1 H
H14C 0.9526 0.3081 0.7377 0.055 Uiso calc R 1 H
C15 0.9132(5) 0.5370(5) 0.76073(19) 0.0470(14) Uani d . 1 C
H15A 0.8370 0.5484 0.7426 0.056 Uiso calc R 1 H
H15B 0.9857 0.5276 0.7406 0.056 Uiso calc R 1 H
H15C 0.9260 0.6066 0.7802 0.056 Uiso calc R 1 H
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
O3 Cd1 O3 5_666 . 180.0000(10) ?
O3 Cd1 O5 5_666 . 89.33(16) ?
O3 Cd1 O5 . . 90.67(16) y
O3 Cd1 O5 5_666 5_666 90.67(16) ?
O3 Cd1 O5 . 5_666 89.33(16) y
O5 Cd1 O5 . 5_666 180.0000(10) ?
O3 Cd1 O4 5_666 5_666 89.16(18) ?
O3 Cd1 O4 . 5_666 90.84(18) y
O5 Cd1 O4 . 5_666 93.72(17) y
O5 Cd1 O4 5_666 5_666 86.28(17) ?
O3 Cd1 O4 5_666 . 90.84(18) ?
O3 Cd1 O4 . . 89.16(18) y
O5 Cd1 O4 . . 86.28(17) y
O5 Cd1 O4 5_666 . 93.72(17) ?
O4 Cd1 O4 5_666 . 180.0000(10) ?
C11 O2 H2 . . 109.5 ?
Cd1 O3 H16 . . 92.9 ?
Cd1 O3 H17 . . 110.0 ?
H16 O3 H17 . . 83.8 ?
Cd1 O4 H18 . . 112.4 ?
Cd1 O4 H19 . . 83.6 ?
H18 O4 H19 . . 109.7 ?
Cd1 O5 H20 . . 98.9 ?
Cd1 O5 H21 . . 112.7 ?
H20 O5 H21 . . 106.0 ?
H22 O6 H23 . . 107.1 ?
C14 C1 C2 . . 110.0(4) ?
C14 C1 C15 . . 106.3(4) ?
C2 C1 C15 . . 111.8(4) ?
C14 C1 C8 . . 112.6(4) ?
C2 C1 C8 . . 106.6(4) ?
C15 C1 C8 . . 109.6(4) ?
C3 C2 C7 . . 115.6(5) ?
C3 C2 C1 . . 124.9(5) ?
C7 C2 C1 . . 119.4(4) ?
C2 C3 C4 . . 122.3(5) ?
C2 C3 H3 . . 118.8 ?
C4 C3 H3 . . 118.8 ?
C5 C4 C3 . . 120.8(5) ?
C5 C4 H4A . . 119.6 ?
C3 C4 H4A . . 119.6 ?
O1 C5 C6 . . 119.5(5) ?
O1 C5 C4 . . 122.7(5) ?
C6 C5 C4 . . 117.8(5) ?
C5 C6 C7 . . 120.8(5) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C6 C7 C2 . . 122.4(5) ?
C6 C7 H7 . . 118.8 ?
C2 C7 H7 . . 118.8 ?
C13 C8 C9 . . 116.2(5) ?
C13 C8 C1 . . 123.0(5) ?
C9 C8 C1 . . 120.7(4) ?
C8 C9 C10 . . 122.1(5) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C11 C10 C9 . . 121.2(5) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
O2 C11 C10 . . 120.5(5) ?
O2 C11 C12 . . 122.7(5) ?
C10 C11 C12 . . 116.8(5) ?
C11 C12 C13 . . 122.1(5) ?
C11 C12 H12 . . 118.9 ?
C13 C12 H12 . . 118.9 ?
C8 C13 C12 . . 121.5(5) ?
C8 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C1 C14 H14A . . 109.5 ?
C1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C1 C15 H15A . . 109.5 ?
C1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
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 5_666 2.301(5) ?
Cd1 O3 . 2.301(5) y
Cd1 O5 . 2.368(4) y
Cd1 O5 5_666 2.368(4) ?
Cd1 O4 5_666 2.369(4) ?
Cd1 O4 . 2.369(4) y
O1 C5 . 1.364(6) y
O2 C11 . 1.357(6) y
O2 H2 . 0.8200 ?
O3 H16 . 0.9633 ?
O3 H17 . 1.0082 ?
O4 H18 . 0.7645 ?
O4 H19 . 0.9958 ?
O5 H20 . 0.8437 ?
O5 H21 . 0.8452 ?
O6 H22 . 0.8378 ?
O6 H23 . 0.8451 ?
C1 C14 . 1.532(7) ?
C1 C2 . 1.532(7) ?
C1 C15 . 1.535(7) ?
C1 C8 . 1.540(7) ?
C2 C3 . 1.378(7) ?
C2 C7 . 1.401(7) ?
C3 C4 . 1.397(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(7) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.378(7) ?
C6 C7 . 1.384(7) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C13 . 1.370(7) ?
C8 C9 . 1.392(7) ?
C9 C10 . 1.393(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.369(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.381(7) ?
C12 C13 . 1.391(7) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
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
O2 H2 O1 1_455 0.82 1.62 2.434(5) 170
O4 H18 O1 4_756 0.76 2.43 2.893(6) 121
O5 H20 O6 . 0.84 1.85 2.686(6) 171
O5 H21 O1 2_664 0.85 1.97 2.801(5) 168
O6 H22 O2 4_656 0.84 1.99 2.822(6) 171
O6 H23 O2 8_575 0.85 1.93 2.778(6) 178
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
C3 C2 C1 C14 122.4(5)
C9 C8 C1 C15 -60.3(6)
