#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:25:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179663 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/16/4511696.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_4511696
loop_
_publ_author_name
'Mobin, Shaikh M.'
'Mishra, Veenu'
'Chaudhary, Archana'
'Rai, Dhirendra K.'
'Golov, Andrey A.'
'Mathur, Pradeep'
_publ_section_title
;
 Acid-Driven Dimensionality Control of Cd(II) Complexes: From Discrete
 Double Open Cubane to One- and Three-Dimensional Networks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4124
_journal_paper_doi               10.1021/cg5007346
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C28 H36 Cd4 Cl8 N4 O4'
_chemical_formula_weight         1225.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.71(2)
_cell_angle_beta                 98.47(2)
_cell_angle_gamma                115.03(3)
_cell_formula_units_Z            1
_cell_length_a                   9.513(2)
_cell_length_b                   10.681(4)
_cell_length_c                   10.952(2)
_cell_measurement_temperature    150(2)
_cell_volume                     968.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7428
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  0.6826
_exptl_absorpt_correction_T_min  0.5697
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.112
_refine_diff_density_min         -3.978
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0595
_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)+(0.1241P)²+11.8216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                3072
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5007346_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4511696--4511703.cif.'
_cod_database_code               4511696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.02044(7) 0.40405(6) 0.34839(6) 0.0174(3) Uani 1 1 d .
Cd2 Cd 0.04949(7) 0.78804(7) 0.36471(6) 0.0182(3) Uani 1 1 d .
Cl1 Cl -0.1062(3) 0.5257(2) 0.2178(2) 0.0204(5) Uani 1 1 d .
Cl2 Cl 0.1981(3) 0.6558(2) 0.5127(2) 0.0185(5) Uani 1 1 d .
Cl3 Cl 0.1266(3) 0.2664(2) 0.4781(2) 0.0202(5) Uani 1 1 d .
Cl4 Cl 0.1103(3) 0.1058(2) 0.7516(2) 0.0237(5) Uani 1 1 d .
O1 O -0.1072(7) 0.1794(6) 0.1975(6) 0.0206(13) Uani 1 1 d .
H101 H -0.1796 0.1003 0.2230 0.031 Uiso 1 1 calc R
O2 O -0.2324(8) 0.0068(6) 0.4793(6) 0.0227(14) Uani 1 1 d .
H102 H -0.2160 -0.0005 0.3955 0.034 Uiso 1 1 calc R
N1 N 0.2260(9) 0.4257(8) 0.2459(7) 0.0210(16) Uani 1 1 d .
N2 N 0.2616(9) 0.8557(8) 0.2673(7) 0.0202(16) Uani 1 1 d .
C1 C 0.3769(11) 0.4866(10) 0.3192(9) 0.0241(19) Uani 1 1 d .
H1 H 0.3964 0.5341 0.4052 0.029 Uiso 1 1 calc R
C2 C 0.5023(11) 0.4823(11) 0.2744(10) 0.029(2) Uani 1 1 d .
H2 H 0.6064 0.5254 0.3284 0.034 Uiso 1 1 calc R
C3 C 0.4746(11) 0.4137(12) 0.1482(9) 0.036(3) Uani 1 1 d .
H3 H 0.5595 0.4095 0.1147 0.043 Uiso 1 1 calc R
C4 C 0.3203(12) 0.3513(11) 0.0719(9) 0.029(2) Uani 1 1 d .
H4 H 0.2980 0.3032 -0.0143 0.035 Uiso 1 1 calc R
C5 C 0.2001(11) 0.3606(9) 0.1237(8) 0.0211(18) Uani 1 1 d .
C6 C 0.0287(10) 0.2929(10) 0.0414(8) 0.0220(19) Uani 1 1 d .
H6A H -0.0154 0.3615 0.0553 0.026 Uiso 1 1 calc R
H6B H 0.0319 0.2747 -0.0493 0.026 Uiso 1 1 calc R
C7 C -0.0830(11) 0.1539(9) 0.0694(8) 0.0228(19) Uani 1 1 d .
H7A H -0.1871 0.1104 0.0068 0.027 Uiso 1 1 calc R
H7B H -0.0367 0.0865 0.0611 0.027 Uiso 1 1 calc R
C8 C 0.2793(11) 0.7488(10) 0.1979(8) 0.0214(18) Uani 1 1 d .
H8 H 0.2026 0.6534 0.1894 0.026 Uiso 1 1 calc R
C9 C 0.4043(11) 0.7731(11) 0.1391(10) 0.028(2) Uani 1 1 d .
H9 H 0.4148 0.6967 0.0916 0.034 Uiso 1 1 calc R
C10 C 0.5144(12) 0.9145(12) 0.1522(10) 0.032(2) Uani 1 1 d .
H10 H 0.6021 0.9359 0.1132 0.038 Uiso 1 1 calc R
C11 C 0.4958(11) 1.0220(11) 0.2212(9) 0.028(2) Uani 1 1 d .
H11 H 0.5706 1.1181 0.2293 0.033 Uiso 1 1 calc R
C12 C 0.3697(10) 0.9930(9) 0.2793(8) 0.0203(18) Uani 1 1 d .
C13 C 0.3499(10) 1.1099(9) 0.3582(9) 0.0230(19) Uani 1 1 d .
H13A H 0.2428 1.1008 0.3240 0.028 Uiso 1 1 calc R
H13B H 0.4301 1.2027 0.3499 0.028 Uiso 1 1 calc R
C14 C -0.3683(9) -0.1092(9) 0.5014(9) 0.0194(18) Uani 1 1 d .
H14A H -0.3804 -0.2006 0.4525 0.023 Uiso 1 1 calc R
H14B H -0.4663 -0.1007 0.4703 0.023 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 '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
N1 Cd1 O1 80.2(2) . .
N1 Cd1 Cl1 98.86(18) . .
O1 Cd1 Cl1 95.53(16) . .
N1 Cd1 Cl3 84.16(18) . .
O1 Cd1 Cl3 81.88(16) . .
Cl1 Cd1 Cl3 175.67(7) . .
N1 Cd1 Cl2 93.0(2) . .
O1 Cd1 Cl2 172.68(16) . .
Cl1 Cd1 Cl2 88.08(8) . .
Cl3 Cd1 Cl2 94.88(7) . .
N1 Cd1 Cl2 168.51(18) . 2_566
O1 Cd1 Cl2 96.61(15) . 2_566
Cl1 Cd1 Cl2 92.41(7) . 2_566
Cl3 Cd1 Cl2 84.46(7) . 2_566
Cl2 Cd1 Cl2 89.58(7) . 2_566
N2 Cd2 O2 81.5(3) . 2_566
N2 Cd2 Cl3 165.36(19) . 2_566
O2 Cd2 Cl3 87.18(17) 2_566 2_566
N2 Cd2 Cl4 99.02(18) . 2_566
O2 Cd2 Cl4 98.88(17) 2_566 2_566
Cl3 Cd2 Cl4 91.89(7) 2_566 2_566
N2 Cd2 Cl1 94.5(2) . .
O2 Cd2 Cl1 163.71(17) 2_566 .
Cl3 Cd2 Cl1 93.74(8) 2_566 .
Cl4 Cd2 Cl1 97.35(8) 2_566 .
N2 Cd2 Cl2 88.19(18) . .
O2 Cd2 Cl2 82.17(17) 2_566 .
Cl3 Cd2 Cl2 81.02(6) 2_566 .
Cl4 Cd2 Cl2 172.79(7) 2_566 .
Cl1 Cd2 Cl2 81.91(7) . .
Cd1 Cl1 Cd2 98.94(8) . .
Cd1 Cl2 Cd1 90.42(7) . 2_566
Cd1 Cl2 Cd2 91.05(7) . .
Cd1 Cl2 Cd2 91.71(6) 2_566 .
Cd2 Cl3 Cd1 102.50(7) 2_566 .
C7 O1 Cd1 125.3(5) . .
C7 O1 H101 117.3 . .
Cd1 O1 H101 117.3 . .
C14 O2 Cd2 124.8(5) . 2_566
C14 O2 H102 117.6 . .
Cd2 O2 H102 117.6 2_566 .
C5 N1 C1 118.2(8) . .
C5 N1 Cd1 123.4(6) . .
C1 N1 Cd1 117.5(6) . .
C8 N2 C12 119.3(8) . .
C8 N2 Cd2 116.4(6) . .
C12 N2 Cd2 124.2(6) . .
N1 C1 C2 122.7(9) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 118.9(9) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C2 C3 C4 118.9(9) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 118.9(9) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.4(8) . .
N1 C5 C6 117.6(8) . .
C4 C5 C6 120.0(8) . .
C7 C6 C5 113.7(7) . .
C7 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
C7 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O1 C7 C6 110.5(7) . .
O1 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N2 C8 C9 122.8(9) . .
N2 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C8 C9 C10 117.3(9) . .
C8 C9 H9 121.3 . .
C10 C9 H9 121.3 . .
C11 C10 C9 119.9(9) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.9(9) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
N2 C12 C11 119.8(8) . .
N2 C12 C13 118.6(8) . .
C11 C12 C13 121.6(8) . .
C12 C13 C14 113.8(7) . 2_566
C12 C13 H13A 108.8 . .
C14 C13 H13A 108.8 2_566 .
C12 C13 H13B 108.8 . .
C14 C13 H13B 108.8 2_566 .
H13A C13 H13B 107.7 . .
O2 C14 C13 111.8(7) . 2_566
O2 C14 H14A 109.3 . .
C13 C14 H14A 109.3 2_566 .
O2 C14 H14B 109.3 . .
C13 C14 H14B 109.3 2_566 .
H14A C14 H14B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.341(7) .
Cd1 O1 2.388(6) .
Cd1 Cl1 2.562(2) .
Cd1 Cl3 2.582(2) .
Cd1 Cl2 2.668(3) .
Cd1 Cl2 2.673(2) 2_566
Cd2 N2 2.317(7) .
Cd2 O2 2.348(6) 2_566
Cd2 Cl3 2.537(2) 2_566
Cd2 Cl4 2.558(2) 2_566
Cd2 Cl1 2.656(3) .
Cd2 Cl2 2.886(2) .
Cl2 Cd1 2.673(2) 2_566
Cl3 Cd2 2.537(2) 2_566
Cl4 Cd2 2.558(2) 2_566
O1 C7 1.459(11) .
O1 H101 0.9500 .
O2 C14 1.447(10) .
O2 Cd2 2.348(6) 2_566
O2 H102 0.9500 .
N1 C5 1.346(12) .
N1 C1 1.357(12) .
N2 C8 1.358(11) .
N2 C12 1.361(12) .
C1 C2 1.371(13) .
C1 H1 0.9500 .
C2 C3 1.392(14) .
C2 H2 0.9500 .
C3 C4 1.393(14) .
C3 H3 0.9500 .
C4 C5 1.381(13) .
C4 H4 0.9500 .
C5 C6 1.538(12) .
C6 C7 1.526(12) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.382(13) .
C8 H8 0.9500 .
C9 C10 1.396(14) .
C9 H9 0.9500 .
C10 C11 1.368(15) .
C10 H10 0.9500 .
C11 C12 1.382(13) .
C11 H11 0.9500 .
C12 C13 1.504(13) .
C13 C14 1.524(13) 2_566
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C13 1.524(13) 2_566
C14 H14A 0.9900 .
C14 H14B 0.9900 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 Cl1 Cd2 -93.5(2) . .
O1 Cd1 Cl1 Cd2 -174.40(15) . .
Cl3 Cd1 Cl1 Cd2 132.5(9) . .
Cl2 Cd1 Cl1 Cd2 -0.78(6) . .
Cl2 Cd1 Cl1 Cd2 88.72(8) 2_566 .
N2 Cd2 Cl1 Cd1 88.25(18) . .
O2 Cd2 Cl1 Cd1 13.1(6) 2_566 .
Cl3 Cd2 Cl1 Cd1 -79.65(8) 2_566 .
Cl4 Cd2 Cl1 Cd1 -172.04(7) 2_566 .
Cl2 Cd2 Cl1 Cd1 0.73(6) . .
N1 Cd1 Cl2 Cd1 -168.80(18) . 2_566
O1 Cd1 Cl2 Cd1 -147.8(11) . 2_566
Cl1 Cd1 Cl2 Cd1 92.43(7) . 2_566
Cl3 Cd1 Cl2 Cd1 -84.41(7) . 2_566
Cl2 Cd1 Cl2 Cd1 0.0 2_566 2_566
N1 Cd1 Cl2 Cd2 99.48(18) . .
O1 Cd1 Cl2 Cd2 120.5(11) . .
Cl1 Cd1 Cl2 Cd2 0.71(6) . .
Cl3 Cd1 Cl2 Cd2 -176.13(6) . .
Cl2 Cd1 Cl2 Cd2 -91.72(7) 2_566 .
N2 Cd2 Cl2 Cd1 -95.5(2) . .
O2 Cd2 Cl2 Cd1 -177.20(16) 2_566 .
Cl3 Cd2 Cl2 Cd1 94.43(8) 2_566 .
Cl4 Cd2 Cl2 Cd1 83.9(6) 2_566 .
Cl1 Cd2 Cl2 Cd1 -0.69(6) . .
N2 Cd2 Cl2 Cd1 174.0(2) . 2_566
O2 Cd2 Cl2 Cd1 92.34(17) 2_566 2_566
Cl3 Cd2 Cl2 Cd1 3.98(6) 2_566 2_566
Cl4 Cd2 Cl2 Cd1 -6.6(6) 2_566 2_566
Cl1 Cd2 Cl2 Cd1 -91.14(8) . 2_566
N1 Cd1 Cl3 Cd2 177.1(2) . 2_566
O1 Cd1 Cl3 Cd2 -102.02(16) . 2_566
Cl1 Cd1 Cl3 Cd2 -48.5(9) . 2_566
Cl2 Cd1 Cl3 Cd2 84.58(8) . 2_566
Cl2 Cd1 Cl3 Cd2 -4.52(7) 2_566 2_566
N1 Cd1 O1 C7 -34.1(6) . .
Cl1 Cd1 O1 C7 63.9(6) . .
Cl3 Cd1 O1 C7 -119.5(6) . .
Cl2 Cd1 O1 C7 -55.4(15) . .
Cl2 Cd1 O1 C7 157.0(6) 2_566 .
O1 Cd1 N1 C5 29.1(7) . .
Cl1 Cd1 N1 C5 -65.0(7) . .
Cl3 Cd1 N1 C5 111.9(7) . .
Cl2 Cd1 N1 C5 -153.5(7) . .
Cl2 Cd1 N1 C5 103.7(11) 2_566 .
O1 Cd1 N1 C1 -139.3(7) . .
Cl1 Cd1 N1 C1 126.6(6) . .
Cl3 Cd1 N1 C1 -56.5(6) . .
Cl2 Cd1 N1 C1 38.1(6) . .
Cl2 Cd1 N1 C1 -64.7(13) 2_566 .
O2 Cd2 N2 C8 145.6(6) 2_566 .
Cl3 Cd2 N2 C8 105.6(9) 2_566 .
Cl4 Cd2 N2 C8 -116.7(6) 2_566 .
Cl1 Cd2 N2 C8 -18.5(6) . .
Cl2 Cd2 N2 C8 63.2(6) . .
O2 Cd2 N2 C12 -32.0(6) 2_566 .
Cl3 Cd2 N2 C12 -72.0(10) 2_566 .
Cl4 Cd2 N2 C12 65.7(6) 2_566 .
Cl1 Cd2 N2 C12 163.9(6) . .
Cl2 Cd2 N2 C12 -114.4(6) . .
C5 N1 C1 C2 -1.0(13) . .
Cd1 N1 C1 C2 168.0(7) . .
N1 C1 C2 C3 0.5(15) . .
C1 C2 C3 C4 -0.2(16) . .
C2 C3 C4 C5 0.5(16) . .
C1 N1 C5 C4 1.3(13) . .
Cd1 N1 C5 C4 -167.0(7) . .
C1 N1 C5 C6 -179.6(8) . .
Cd1 N1 C5 C6 12.1(11) . .
C3 C4 C5 N1 -1.1(15) . .
C3 C4 C5 C6 179.9(9) . .
N1 C5 C6 C7 -75.0(10) . .
C4 C5 C6 C7 104.1(10) . .
Cd1 O1 C7 C6 -3.3(10) . .
C5 C6 C7 O1 65.8(10) . .
C12 N2 C8 C9 0.6(13) . .
Cd2 N2 C8 C9 -177.1(7) . .
N2 C8 C9 C10 -0.6(14) . .
C8 C9 C10 C11 0.0(14) . .
C9 C10 C11 C12 0.5(15) . .
C8 N2 C12 C11 -0.1(12) . .
Cd2 N2 C12 C11 177.5(6) . .
C8 N2 C12 C13 -179.0(7) . .
Cd2 N2 C12 C13 -1.5(10) . .
C10 C11 C12 N2 -0.5(14) . .
C10 C11 C12 C13 178.4(9) . .
N2 C12 C13 C14 64.7(10) . 2_566
C11 C12 C13 C14 -114.3(9) . 2_566
Cd2 O2 C14 C13 -19.6(9) 2_566 2_566
