#------------------------------------------------------------------------------
#$Date: 2016-06-20 12:08:03 +0300 (Mon, 20 Jun 2016) $
#$Revision: 183806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/86/4508631.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_4508631
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            'C68 H84 Cd4 N9 Na O33'
_chemical_formula_weight         2028.04
_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                   25.26740(10)
_cell_length_b                   11.5413(2)
_cell_length_c                   26.71590(10)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.52
_cell_volume                     7790.85(14)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7268
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0491
_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)+(0.0568P)²+58.5756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2983
_reflns_number_total             3582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505970sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        7790.86(14)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4508631
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
Cd1 Cd 0.33322(2) -0.31591(6) 0.2500 0.0361(2) Uani 1 2 d S
Cd2 Cd 0.5000 -0.56114(5) 0.14700(2) 0.0383(2) Uani 1 2 d S
Na Na 0.5000 -0.1689(12) 0.2500 0.160(4) Uani 1 4 d S
N1 N 0.2412(3) -0.3972(6) 0.2500 0.0322(14) Uani 1 2 d S
N2 N 0.1561(2) -0.5222(5) 0.2953(2) 0.0581(15) Uani 1 1 d .
N3 N 0.1303(3) -0.3513(8) 0.2500 0.067(2) Uani 1 2 d S
OW1 O 0.3624(2) -0.5078(6) 0.2500 0.0466(14) Uani 1 2 d S
OW2 O 0.5000 -0.3685(7) 0.1640(4) 0.097(3) Uani 1 2 d S
OW3 O 0.5000 -0.7250(5) 0.0924(2) 0.0458(14) Uani 1 2 d S
O11 O 0.32090(15) -0.2990(4) 0.16790(14) 0.0392(9) Uani 1 1 d .
O12 O 0.40432(16) -0.2681(4) 0.18681(15) 0.0428(10) Uani 1 1 d .
O21 O 0.43223(15) -0.5050(4) 0.08454(16) 0.0463(10) Uani 1 1 d .
O22 O 0.40902(16) -0.5699(4) 0.15887(14) 0.0414(9) Uani 1 1 d .
N N 0.5000 -0.6762(12) 0.2500 0.056(3) Uani 1 4 d S
O1 O 0.5000 -0.5700(11) 0.2500 0.081(3) Uani 1 4 d S
O2 O 0.5000 -0.7299(7) 0.2090(3) 0.069(2) Uani 1 2 d S
C1 C 0.2128(2) -0.3554(5) 0.2046(2) 0.0393(13) Uani 1 1 d .
C2 C 0.15669(19) -0.3931(4) 0.20443(18) 0.0257(11) Uani 1 1 d .
C3 C 0.2384(3) -0.5259(7) 0.2500 0.0370(18) Uani 1 2 d S
C4 C 0.1832(3) -0.5701(6) 0.2500 0.0226(14) Uani 1 2 d S
C11 C 0.3682(2) -0.2775(4) 0.15465(19) 0.0300(11) Uani 1 1 d .
C12 C 0.3788(2) -0.2587(5) 0.1004(2) 0.0320(12) Uani 1 1 d .
C13 C 0.3523(2) -0.3229(5) 0.06270(19) 0.0340(12) Uani 1 1 d .
C14 C 0.3590(3) -0.2884(6) 0.0133(2) 0.0489(16) Uani 1 1 d .
H14A H 0.3416 -0.3289 -0.0119 0.059 Uiso 1 1 calc R
C15 C 0.3907(3) -0.1962(7) 0.0006(3) 0.068(2) Uani 1 1 d .
H15A H 0.3937 -0.1739 -0.0327 0.081 Uiso 1 1 calc R
C16 C 0.4179(3) -0.1369(6) 0.0368(3) 0.062(2) Uani 1 1 d .
H16A H 0.4400 -0.0759 0.0280 0.075 Uiso 1 1 calc R
C17 C 0.4124(3) -0.1681(5) 0.0870(3) 0.0482(15) Uani 1 1 d .
H17A H 0.4311 -0.1284 0.1116 0.058 Uiso 1 1 calc R
C21 C 0.3973(2) -0.5310(4) 0.1154(2) 0.0333(12) Uani 1 1 d .
C22 C 0.3395(2) -0.5219(5) 0.10167(19) 0.0324(12) Uani 1 1 d .
C23 C 0.3194(2) -0.4264(5) 0.07502(19) 0.0338(12) Uani 1 1 d .
C24 C 0.2658(2) -0.4295(6) 0.0597(2) 0.0474(15) Uani 1 1 d .
H24A H 0.2516 -0.3681 0.0416 0.057 Uiso 1 1 calc R
C25 C 0.2345(3) -0.5237(7) 0.0718(3) 0.060(2) Uani 1 1 d .
H25A H 0.1993 -0.5246 0.0617 0.072 Uiso 1 1 calc R
C26 C 0.2542(3) -0.6166(7) 0.0986(2) 0.0527(17) Uani 1 1 d .
H26A H 0.2326 -0.6793 0.1063 0.063 Uiso 1 1 calc R
C27 C 0.30638(17) -0.6150(3) 0.11367(13) 0.0429(14) Uani 1 1 d .
H27A H 0.3198 -0.6767 0.1321 0.051 Uiso 1 1 calc R
OW4 O 0.42067(17) -0.8761(3) 0.12331(13) 0.0737(15) Uani 1 1 d R
OW5 O 0.50000(17) -0.3766(3) 0.01285(13) 0.105(3) Uani 1 2 d SR
OW6 O 0.50000(17) 0.0087(3) 0.32110(13) 0.159(6) Uani 1 2 d SR
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'
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
O11 Cd1 O11 161.0(2) . 10_556
O11 Cd1 OW1 97.31(11) . .
O11 Cd1 OW1 97.31(11) 10_556 .
O11 Cd1 N1 84.43(10) . .
O11 Cd1 N1 84.43(10) 10_556 .
OW1 Cd1 N1 86.4(2) . .
O11 Cd1 O12 137.68(14) . 10_556
O11 Cd1 O12 54.64(13) 10_556 10_556
OW1 Cd1 O12 89.03(15) . 10_556
N1 Cd1 O12 137.84(9) . 10_556
O11 Cd1 O12 54.64(13) . .
O11 Cd1 O12 137.68(14) 10_556 .
OW1 Cd1 O12 89.03(15) . .
N1 Cd1 O12 137.84(9) . .
O12 Cd1 O12 83.86(18) 10_556 .
O11 Cd1 C11 161.90(15) . 10_556
O11 Cd1 C11 27.34(15) 10_556 10_556
OW1 Cd1 C11 92.96(12) . 10_556
N1 Cd1 C11 111.15(11) . 10_556
O12 Cd1 C11 27.32(14) 10_556 10_556
O12 Cd1 C11 110.94(15) . 10_556
O11 Cd1 C11 27.34(15) . .
O11 Cd1 C11 161.90(15) 10_556 .
OW1 Cd1 C11 92.96(12) . .
N1 Cd1 C11 111.15(11) . .
O12 Cd1 C11 110.94(15) 10_556 .
O12 Cd1 C11 27.32(14) . .
C11 Cd1 C11 137.6(2) 10_556 .
OW2 Cd2 O22 90.87(11) . 12_655
OW2 Cd2 O22 90.87(11) . .
O22 Cd2 O22 163.52(19) 12_655 .
OW2 Cd2 OW3 153.9(3) . .
O22 Cd2 OW3 92.81(10) 12_655 .
O22 Cd2 OW3 92.81(10) . .
OW2 Cd2 O21 83.0(2) . .
O22 Cd2 O21 141.95(13) 12_655 .
O22 Cd2 O21 54.49(13) . .
OW3 Cd2 O21 78.23(15) . .
OW2 Cd2 O21 83.0(2) . 12_655
O22 Cd2 O21 54.49(13) 12_655 12_655
O22 Cd2 O21 141.95(13) . 12_655
OW3 Cd2 O21 78.23(15) . 12_655
O21 Cd2 O21 87.46(17) . 12_655
OW2 Cd2 O2 128.1(3) . .
O22 Cd2 O2 83.02(10) 12_655 .
O22 Cd2 O2 83.02(10) . .
OW3 Cd2 O2 78.0(2) . .
O21 Cd2 O2 129.46(12) . .
O21 Cd2 O2 129.46(12) 12_655 .
OW2 Cd2 C21 86.42(14) . 12_655
O22 Cd2 C21 27.58(15) 12_655 12_655
O22 Cd2 C21 168.83(15) . 12_655
OW3 Cd2 C21 85.01(12) . 12_655
O21 Cd2 C21 114.37(15) . 12_655
O21 Cd2 C21 26.91(14) 12_655 12_655
O2 Cd2 C21 107.15(12) . 12_655
OW2 Cd2 C21 86.42(14) . .
O22 Cd2 C21 168.83(15) 12_655 .
O22 Cd2 C21 27.58(15) . .
OW3 Cd2 C21 85.01(12) . .
O21 Cd2 C21 26.91(14) . .
O21 Cd2 C21 114.37(15) 12_655 .
O2 Cd2 C21 107.15(12) . .
C21 Cd2 C21 141.3(2) 12_655 .
C3 N1 C1 107.4(4) . .
C3 N1 C1 107.4(4) . 10_556
C1 N1 C1 109.0(6) . 10_556
C3 N1 Cd1 114.8(5) . .
C1 N1 Cd1 109.0(3) . .
C1 N1 Cd1 109.0(3) 10_556 .
C2 N2 C4 111.6(5) 10_556 .
C2 N3 C2 111.9(7) 10_556 .
C11 O11 Cd1 99.2(3) . .
C11 O12 Cd1 85.5(3) . .
C21 O21 Cd2 88.9(3) . .
C21 O22 Cd2 95.2(3) . .
O1 N O2 119.5(7) . .
O1 N O2 119.5(7) . 10_556
O2 N O2 121.1(14) . 10_556
N O2 Cd2 100.9(7) . .
C2 C1 N1 111.6(5) . .
N3 C2 C1 109.6(5) . .
N3 C2 N2 108.7(5) . 10_556
C1 C2 N2 107.7(5) . 10_556
C4 C3 N1 112.9(6) . .
C3 C4 N2 107.6(4) . .
C3 C4 N2 107.6(4) . 10_556
N2 C4 N2 108.0(7) . 10_556
O12 C11 O11 120.6(5) . .
O12 C11 C12 121.5(5) . .
O11 C11 C12 117.9(5) . .
O12 C11 Cd1 67.2(3) . .
O11 C11 Cd1 53.4(3) . .
C12 C11 Cd1 171.3(4) . .
C17 C12 C13 119.9(5) . .
C17 C12 C11 117.9(5) . .
C13 C12 C11 122.0(5) . .
C14 C13 C12 117.8(5) . .
C14 C13 C23 120.5(5) . .
C12 C13 C23 121.7(5) . .
C15 C14 C13 121.9(7) . .
C16 C15 C14 120.3(6) . .
C15 C16 C17 120.0(7) . .
C12 C17 C16 120.0(7) . .
O21 C21 O22 121.4(5) . .
O21 C21 C22 120.5(5) . .
O22 C21 C22 118.0(5) . .
O21 C21 Cd2 64.2(3) . .
O22 C21 Cd2 57.2(3) . .
C22 C21 Cd2 175.0(4) . .
C27 C22 C23 120.1(5) . .
C27 C22 C21 118.0(5) . .
C23 C22 C21 121.8(5) . .
C22 C23 C24 118.1(5) . .
C22 C23 C13 122.6(5) . .
C24 C23 C13 119.3(5) . .
C25 C24 C23 120.0(6) . .
C26 C25 C24 121.7(6) . .
C27 C26 C25 119.1(6) . .
C26 C27 C22 121.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11 2.224(4) .
Cd1 O11 2.224(4) 10_556
Cd1 OW1 2.334(6) .
Cd1 N1 2.506(6) .
Cd1 O12 2.526(4) 10_556
Cd1 O12 2.526(4) .
Cd1 C11 2.733(5) 10_556
Cd1 C11 2.733(5) .
Cd2 OW2 2.269(7) .
Cd2 O22 2.323(4) 12_655
Cd2 O22 2.323(4) .
Cd2 OW3 2.388(6) .
Cd2 O21 2.477(4) .
Cd2 O21 2.477(4) 12_655
Cd2 O2 2.556(8) .
Cd2 C21 2.752(6) 12_655
Cd2 C21 2.752(6) .
N1 C3 1.487(10) .
N1 C1 1.491(7) .
N1 C1 1.491(7) 10_556
N2 C2 1.490(8) 10_556
N2 C4 1.497(7) .
N3 C2 1.469(7) 10_556
N3 C2 1.469(7) .
O11 C11 1.271(6) .
O12 C11 1.258(6) .
O21 C21 1.246(7) .
O22 C21 1.279(7) .
N O1 1.226(16) .
N O2 1.259(9) .
N O2 1.259(9) 10_556
C1 C2 1.482(7) .
C2 N2 1.490(8) 10_556
C3 C4 1.485(10) .
C4 N2 1.497(7) 10_556
C11 C12 1.491(7) .
C12 C17 1.393(8) .
C12 C13 1.417(8) .
C13 C14 1.388(8) .
C13 C23 1.492(8) .
C14 C15 1.374(10) .
C15 C16 1.371(11) .
C16 C17 1.395(9) .
C21 C22 1.509(8) .
C22 C27 1.399(7) .
C22 C23 1.407(8) .
C23 C24 1.415(8) .
C24 C25 1.383(9) .
C25 C26 1.381(11) .
C26 C27 1.378(8) .
