#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:49:09 +0100 (lun 21 de mar de 2016) $
#$Revision: 178825 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/79/4107916.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_4107916
loop_
_publ_author_name
'Bo Zheng'
'Hao Dong'
'Junfeng Bai'
'Yizhi Li'
'Shuhua Li'
'Manfred Scheer'
_publ_contact_author
;
    Junfeng Bai
    State KeyLab of Coordination Chemistry
    School of Chemistryand Chemical Engineering
    Nanjing University
    Hankou 22, Nanjing 210093
    P.R. China
;
_publ_contact_author_email       bjunfeng@nju.edu.cn
_publ_contact_author_fax         '86 25 83314502'
_publ_contact_author_phone       86-25-83593384
_publ_section_title
;
 Temperature Controlled Reversible Change of the Coordination Modes of the
 Highly Symmetrical Multitopic Ligand To Construct Coordination
 Assemblies: Experimental and Theoretical Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7778
_journal_page_last               7779
_journal_paper_doi               10.1021/ja800439p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C4 H4 Cd O6'
_chemical_formula_sum            'C4 H4 Cd O6'
_chemical_formula_weight         260.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   11.7671(8)
_cell_length_b                   11.7671(8)
_cell_length_c                   14.9271(14)
_cell_measurement_temperature    291(2)
_cell_volume                     1790.0(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3725
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0192
_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)+(0.0303P)²+0.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                966
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800439p-file004.cif
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4107916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cd1 Cd 0.3333 0.1667 0.1667 0.01784(9) Uani 1 2 d S
O1 O 0.34901(16) 0.05723(18) 0.04318(10) 0.0353(4) Uani 1 1 d .
O2 O 0.48865(15) 0.36635(15) 0.11469(11) 0.0359(4) Uani 1 1 d .
O3 O 0.16864(15) 0.16162(17) 0.08872(10) 0.0328(4) Uani 1 1 d .
H3A H 0.2038 0.2176 0.0354 0.039 Uiso 1 1 d R
H3B H 0.1096 0.1828 0.1263 0.039 Uiso 1 1 d R
C1 C 0.4320(2) 0.0260(2) 0.01993(13) 0.0256(4) Uani 1 1 d .
C2 C 0.49375(19) 0.4388(2) 0.05173(14) 0.0260(4) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01918(12) 0.01609(12) 0.01697(13) -0.00030(6) 0.00003(6) 0.00786(8)
O1 0.0312(8) 0.0587(11) 0.0306(8) -0.0221(7) -0.0110(6) 0.0335(8)
O2 0.0305(8) 0.0255(8) 0.0328(8) 0.0143(6) -0.0114(6) -0.0002(6)
O3 0.0308(8) 0.0464(10) 0.0288(8) 0.0046(7) 0.0001(6) 0.0249(8)
C1 0.0224(9) 0.0359(11) 0.0220(9) -0.0106(8) -0.0053(7) 0.0171(9)
C2 0.0217(10) 0.0218(10) 0.0250(10) 0.0048(8) -0.0063(7) 0.0037(8)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O3 180.0 13 .
O3 Cd1 O2 84.95(6) 13 .
O3 Cd1 O2 95.05(6) . .
O3 Cd1 O2 95.05(6) 13 13
O3 Cd1 O2 84.95(6) . 13
O2 Cd1 O2 180.0 . 13
O3 Cd1 O1 96.92(5) 13 .
O3 Cd1 O1 83.08(5) . .
O2 Cd1 O1 93.26(7) . .
O2 Cd1 O1 86.74(7) 13 .
O3 Cd1 O1 83.08(5) 13 13
O3 Cd1 O1 96.92(5) . 13
O2 Cd1 O1 86.74(7) . 13
O2 Cd1 O1 93.26(7) 13 13
O1 Cd1 O1 180.0 . 13
C1 O1 Cd1 132.59(13) . .
C2 O2 Cd1 134.51(13) . .
Cd1 O3 H3A 109.6 . .
Cd1 O3 H3B 113.3 . .
H3A O3 H3B 113.1 . .
O1 C1 C2 134.35(19) . 11
O1 C1 C2 135.60(18) . 2_655
C2 C1 C2 90.05(15) 11 2_655
O2 C2 C1 136.21(19) . 12
O2 C2 C1 133.84(18) . 3_665
C1 C2 C1 89.95(15) 12 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.2355(15) 13
Cd1 O3 2.2356(15) .
Cd1 O2 2.2735(15) .
Cd1 O2 2.2735(15) 13
Cd1 O1 2.3081(14) .
Cd1 O1 2.3082(14) 13
O1 C1 1.253(2) .
O2 C2 1.250(2) .
O3 H3A 0.9826 .
O3 H3B 1.0165 .
C1 C2 1.461(3) 11
C1 C2 1.461(3) 2_655
C2 C1 1.461(3) 12
C2 C1 1.461(3) 3_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B O2 1.02 1.77 2.752(2) 162.2 14_455
O3 H3A O1 0.98 1.80 2.765(2) 166.5 12
