#------------------------------------------------------------------------------
#$Date: 2016-06-20 12:08:03 +0300 (Mon, 20 Jun 2016) $
#$Revision: 183806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/86/4508632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508632
loop_
_publ_author_name
'Wang, Ruihu'
'Yuan, Daqiang'
'Jiang, Feilong'
'Han, Lei'
'Gong, Yaqiong'
'Hong, Maochun'
_publ_section_title
;
 Anion Effect on the Structural Conformation of Tetranuclear Cadmium(II)
 Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1351
_journal_paper_doi               10.1021/cg0505970
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C70 H88 Cd4 I N8 Na O30'
_chemical_formula_weight         2120.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   25.126(5)
_cell_length_b                   11.532(2)
_cell_length_c                   26.628(5)
_cell_measurement_reflns_used    2144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.09
_cell_volume                     7716(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4614
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.334
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0487
_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)+(0.0898P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3216
_reflns_number_total             4614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505970sup2.cif
_cod_data_source_block           2
_cod_original_cell_volume        7716(3)
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C17.50 H22 Cd I0.25 N2 Na0.25 O7.50'
_cod_database_code               4508632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
Na Na 0.5000 -0.8475(14) 0.7500 0.235(7) Uani 1 4 d S
Cd1 Cd 0.334196(18) -0.68209(5) 0.7500 0.04061(17) Uani 1 2 d S
Cd2 Cd 0.5000 -0.43708(5) 0.65005(2) 0.05197(19) Uani 1 2 d S
I I 0.5000 -0.31605(8) 0.7500 0.0583(2) Uani 1 4 d S
N1 N 0.2431(2) -0.5991(5) 0.7500 0.0373(12) Uani 1 2 d S
N2 N 0.15879(16) -0.6027(4) 0.70379(16) 0.0486(10) Uani 1 1 d .
N3 N 0.1851(2) -0.4273(5) 0.7500 0.0403(12) Uani 1 2 d S
O O 0.5000 -0.2773(5) 0.5961(2) 0.0610(14) Uani 1 2 d S
OW1 O 0.36363(19) -0.4913(5) 0.7500 0.0509(12) Uani 1 2 d S
OW2 O 0.5000 -0.6218(6) 0.6771(5) 0.132(4) Uani 1 2 d S
O11 O 0.40492(13) -0.7308(3) 0.68699(12) 0.0473(8) Uani 1 1 d .
O12 O 0.32217(13) -0.7015(3) 0.66776(11) 0.0416(8) Uani 1 1 d .
O21 O 0.43293(13) -0.4996(4) 0.58551(16) 0.0584(10) Uani 1 1 d .
O22 O 0.40815(14) -0.4294(3) 0.65799(13) 0.0521(9) Uani 1 1 d .
C C 0.5000 -0.1646(9) 0.6201(6) 0.091(4) Uani 1 2 d S
C1 C 0.21403(19) -0.6419(4) 0.70433(17) 0.0430(11) Uani 1 1 d .
C2 C 0.1319(3) -0.6462(7) 0.7500 0.0557(19) Uani 1 2 d S
C3 C 0.2408(3) -0.4706(6) 0.7500 0.0384(14) Uani 1 2 d S
C4 C 0.1575(2) -0.4750(4) 0.79542(18) 0.0456(11) Uani 1 1 d .
C11 C 0.36907(18) -0.7222(4) 0.65544(15) 0.0344(9) Uani 1 1 d .
C12 C 0.38006(18) -0.7428(4) 0.60001(16) 0.0366(10) Uani 1 1 d .
C13 C 0.4133(2) -0.8336(5) 0.5878(2) 0.0511(13) Uani 1 1 d .
H13A H 0.4314 -0.8729 0.6130 0.061 Uiso 1 1 calc R
C14 C 0.4197(3) -0.8665(6) 0.5389(2) 0.0691(17) Uani 1 1 d .
H14A H 0.4422 -0.9277 0.5309 0.083 Uiso 1 1 calc R
C15 C 0.3925(3) -0.8082(6) 0.5009(2) 0.078(2) Uani 1 1 d .
H15A H 0.3958 -0.8321 0.4677 0.094 Uiso 1 1 calc R
C16 C 0.3604(3) -0.7144(5) 0.51289(18) 0.0561(14) Uani 1 1 d .
H16A H 0.3429 -0.6746 0.4874 0.067 Uiso 1 1 calc R
C17 C 0.35394(19) -0.6788(4) 0.56259(16) 0.0412(11) Uani 1 1 d .
C21 C 0.39768(18) -0.4710(4) 0.61448(17) 0.0392(10) Uani 1 1 d .
C22 C 0.34027(17) -0.4814(4) 0.60010(15) 0.0365(10) Uani 1 1 d .
C23 C 0.30666(19) -0.3894(5) 0.61210(18) 0.0474(12) Uani 1 1 d .
H23A H 0.3198 -0.3268 0.6303 0.057 Uiso 1 1 calc R
C24 C 0.2538(2) -0.3905(6) 0.5972(2) 0.0565(14) Uani 1 1 d .
H24A H 0.2317 -0.3287 0.6053 0.068 Uiso 1 1 calc R
C25 C 0.2344(2) -0.4815(7) 0.5708(2) 0.0650(17) Uani 1 1 d .
H25A H 0.1989 -0.4823 0.5607 0.078 Uiso 1 1 calc R
C26 C 0.2675(2) -0.5732(5) 0.55899(19) 0.0534(13) Uani 1 1 d .
H26A H 0.2539 -0.6350 0.5406 0.064 Uiso 1 1 calc R
C27 C 0.32068(18) -0.5758(4) 0.57373(15) 0.0383(10) Uani 1 1 d .
OW3 O 0.5803(2) -0.1253(5) 0.6254(2) 0.0993(17) Uani 1 1 d .
OW4 O 0.5000 -0.6163(10) 0.5110(3) 0.124(3) Uani 1 2 d S
OW5 O 0.5000 -1.0058(12) 0.6781(7) 0.188(6) Uani 1 2 d S
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'
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'
I I -0.4742 1.8119 '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'
Na Na 0.0362 0.0249 '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
O12 Cd1 O12 160.51(18) . 10_557
O12 Cd1 OW1 97.98(9) . .
O12 Cd1 OW1 97.98(9) 10_557 .
O12 Cd1 N1 85.03(9) . .
O12 Cd1 N1 85.03(9) 10_557 .
OW1 Cd1 N1 85.90(19) . .
O12 Cd1 O11 137.16(11) . 10_557
O12 Cd1 O11 54.15(11) 10_557 10_557
OW1 Cd1 O11 89.23(13) . 10_557
N1 Cd1 O11 137.75(7) . 10_557
O12 Cd1 O11 54.15(11) . .
O12 Cd1 O11 137.16(11) 10_557 .
OW1 Cd1 O11 89.23(13) . .
N1 Cd1 O11 137.75(7) . .
O11 Cd1 O11 84.00(14) 10_557 .
O12 Cd1 C11 27.09(13) . .
O12 Cd1 C11 160.73(13) 10_557 .
OW1 Cd1 C11 93.37(10) . .
N1 Cd1 C11 111.39(10) . .
O11 Cd1 C11 110.79(12) 10_557 .
O11 Cd1 C11 27.08(12) . .
O12 Cd1 C11 160.73(13) . 10_557
O12 Cd1 C11 27.09(13) 10_557 10_557
OW1 Cd1 C11 93.37(10) . 10_557
N1 Cd1 C11 111.39(10) . 10_557
O11 Cd1 C11 27.08(12) 10_557 10_557
O11 Cd1 C11 110.79(12) . 10_557
C11 Cd1 C11 137.05(19) . 10_557
OW2 Cd2 O22 90.39(10) . 12_655
OW2 Cd2 O22 90.39(10) . .
O22 Cd2 O22 168.66(18) 12_655 .
OW2 Cd2 O 160.8(4) . .
O22 Cd2 O 91.50(10) 12_655 .
O22 Cd2 O 91.50(10) . .
OW2 Cd2 O21 87.0(3) . .
O22 Cd2 O21 137.79(12) 12_655 .
O22 Cd2 O21 53.55(12) . .
O Cd2 O21 78.82(15) . .
OW2 Cd2 O21 87.0(3) . 12_655
O22 Cd2 O21 53.55(12) 12_655 12_655
O22 Cd2 O21 137.79(12) . 12_655
O Cd2 O21 78.82(15) . 12_655
O21 Cd2 O21 84.24(16) . 12_655
OW2 Cd2 I 99.0(3) . .
O22 Cd2 I 84.35(9) 12_655 .
O22 Cd2 I 84.35(9) . .
O Cd2 I 100.24(15) . .
O21 Cd2 I 137.65(8) . .
O21 Cd2 I 137.65(8) 12_655 .
Cd2 I Cd2 124.65(4) 10_557 .
C3 N1 C1 108.0(4) . .
C3 N1 C1 108.0(4) . 10_557
C1 N1 C1 108.2(5) . 10_557
C3 N1 Cd1 114.9(4) . .
C1 N1 Cd1 108.8(3) . .
C1 N1 Cd1 108.8(3) 10_557 .
C1 N2 C4 109.3(4) . 10_557
C1 N2 C2 108.6(4) . .
C4 N2 C2 108.3(5) 10_557 .
C3 N3 C4 108.2(4) . 10_557
C3 N3 C4 108.2(4) . .
C4 N3 C4 107.6(5) 10_557 .
C O Cd2 115.9(6) . .
C11 O11 Cd1 85.4(3) . .
C11 O12 Cd1 98.6(3) . .
C21 O21 Cd2 88.7(3) . .
C21 O22 Cd2 96.2(3) . .
N2 C1 N1 111.6(4) . .
N2 C2 N2 111.3(6) 10_557 .
N1 C3 N3 111.9(5) . .
N2 C4 N3 111.6(4) 10_557 .
O11 C11 O12 121.7(4) . .
O11 C11 C12 121.0(4) . .
O12 C11 C12 117.2(4) . .
O11 C11 Cd1 67.5(2) . .
O12 C11 Cd1 54.3(2) . .
C12 C11 Cd1 171.5(3) . .
C13 C12 C17 121.0(4) . .
C13 C12 C11 117.3(4) . .
C17 C12 C11 121.5(4) . .
C14 C13 C12 120.5(6) . .
C13 C14 C15 120.1(6) . .
C16 C15 C14 119.6(5) . .
C15 C16 C17 121.1(6) . .
C16 C17 C12 117.7(5) . .
C16 C17 C27 119.4(5) . .
C12 C17 C27 122.9(4) . .
O21 C21 O22 121.6(5) . .
O21 C21 C22 121.0(4) . .
O22 C21 C22 117.3(4) . .
C27 C22 C23 119.9(4) . .
C27 C22 C21 122.4(4) . .
C23 C22 C21 117.6(4) . .
C24 C23 C22 120.5(5) . .
C25 C24 C23 120.1(5) . .
C24 C25 C26 119.6(5) . .
C25 C26 C27 122.0(5) . .
C22 C27 C26 117.8(5) . .
C22 C27 C17 122.0(4) . .
C26 C27 C17 120.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O12 2.222(3) .
Cd1 O12 2.222(3) 10_557
Cd1 OW1 2.322(6) .
Cd1 N1 2.482(5) .
Cd1 O11 2.508(3) 10_557
Cd1 O11 2.508(3) .
Cd1 C11 2.706(4) .
Cd1 C11 2.706(4) 10_557
Cd2 OW2 2.249(7) .
Cd2 O22 2.319(4) 12_655
Cd2 O22 2.319(4) .
Cd2 O 2.336(6) .
Cd2 O21 2.512(4) .
Cd2 O21 2.512(4) 12_655
Cd2 I 3.0053(9) .
I Cd2 3.0053(9) 10_557
N1 C3 1.483(9) .
N1 C1 1.502(5) .
N1 C1 1.502(5) 10_557
N2 C1 1.460(6) .
N2 C4 1.473(7) 10_557
N2 C2 1.491(6) .
N3 C3 1.485(9) .
N3 C4 1.499(6) 10_557
N3 C4 1.499(6) .
O C 1.448(13) .
O11 C11 1.236(5) .
O12 C11 1.246(5) .
O21 C21 1.220(6) .
O22 C21 1.281(6) .
C2 N2 1.491(6) 10_557
C4 N2 1.473(7) 10_557
C11 C12 1.520(6) .
C12 C13 1.378(7) .
C12 C17 1.403(7) .
C13 C14 1.365(8) .
C14 C15 1.394(10) .
C15 C16 1.387(9) .
C16 C17 1.395(6) .
C17 C27 1.483(7) .
C21 C22 1.497(6) .
C22 C27 1.385(7) .
C22 C23 1.393(7) .
C23 C24 1.386(8) .
C24 C25 1.354(9) .
C25 C26 1.382(8) .
C26 C27 1.393(7) .
