#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511702.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_4511702
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            'C12 H16 Cd2 Cl6 N2 O2'
_chemical_formula_weight         657.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   22.4932(4)
_cell_length_b                   7.51190(10)
_cell_length_c                   11.9686(2)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.7933
_cell_measurement_theta_min      3.9265
_cell_volume                     2022.29(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13239
_diffrn_reflns_theta_full        72.22
_diffrn_reflns_theta_max         72.22
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    24.227
_exptl_absorpt_correction_T_max  0.0974
_exptl_absorpt_correction_T_min  0.0562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.326(13)
_refine_ls_extinction_coef       0.00058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3703
_reflns_number_total             3743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5007346_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511696--4511703.cif.
;
_cod_database_code               4511702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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 0.615398(13) 0.73667(5) 0.35690(4) 0.03247(18) Uani 1 1 d .
Cd2 Cd 0.636301(14) 1.24394(4) 0.32524(5) 0.03305(19) Uani 1 1 d .
Cl1 Cl 0.57794(6) 0.49556(16) 0.21609(15) 0.0423(3) Uani 1 1 d .
Cl2 Cl 0.68814(5) 0.49526(14) 0.43357(16) 0.0375(3) Uani 1 1 d .
Cl3 Cl 0.53556(6) 0.69237(19) 0.49947(17) 0.0505(3) Uani 1 1 d .
Cl4 Cl 0.56418(5) 0.99620(15) 0.24915(15) 0.0377(3) Uani 1 1 d .
Cl5 Cl 0.67234(5) 0.99210(14) 0.46388(14) 0.0343(3) Uani 1 1 d .
Cl6 Cl 0.71577(6) 1.1917(2) 0.17980(16) 0.0467(3) Uani 1 1 d .
O1 O 0.69776(15) 0.7984(5) 0.2182(4) 0.0401(8) Uani 1 1 d D
O2 O 0.55526(17) 1.2942(5) 0.4617(5) 0.0475(10) Uani 1 1 d D
N1 N 0.79091(18) 0.8251(6) 0.3596(4) 0.0409(10) Uani 1 1 d .
H1N H 0.7537 0.8494 0.3761 0.049 Uiso 1 1 calc R
N2 N 0.4553(3) 1.2673(8) 0.3324(6) 0.0581(17) Uani 1 1 d .
H2 H 0.4896 1.3044 0.3059 0.070 Uiso 1 1 calc R
C1 C 0.8324(2) 0.8596(10) 0.4372(5) 0.0512(13) Uani 1 1 d .
H1 H 0.8214 0.9062 0.5080 0.061 Uiso 1 1 calc R
C2 C 0.8909(3) 0.8268(12) 0.4132(7) 0.0593(18) Uani 1 1 d .
H2 H 0.9208 0.8490 0.4675 0.071 Uiso 1 1 calc R
C3 C 0.9061(3) 0.7605(10) 0.3084(9) 0.065(3) Uani 1 1 d .
H3 H 0.9465 0.7374 0.2904 0.078 Uiso 1 1 calc R
C4 C 0.8609(3) 0.7280(10) 0.2295(9) 0.053(2) Uani 1 1 d .
H4 H 0.8705 0.6869 0.1567 0.063 Uiso 1 1 calc R
C5 C 0.8023(3) 0.7571(7) 0.2599(7) 0.0346(14) Uani 1 1 d .
C6 C 0.7515(2) 0.7179(8) 0.1840(5) 0.0416(12) Uani 1 1 d .
H6A H 0.7615 0.7600 0.1079 0.050 Uiso 1 1 calc R
H6B H 0.7457 0.5874 0.1803 0.050 Uiso 1 1 calc R
C7 C 0.4062(7) 1.2721(15) 0.2646(11) 0.116(6) Uani 1 1 d .
H7 H 0.4087 1.3132 0.1897 0.139 Uiso 1 1 calc R
C8 C 0.3529(7) 1.215(2) 0.309(2) 0.160(12) Uani 1 1 d .
H8 H 0.3182 1.2167 0.2644 0.192 Uiso 1 1 calc R
C9 C 0.3492(4) 1.1572(19) 0.4141(15) 0.119(6) Uani 1 1 d .
H9 H 0.3119 1.1203 0.4434 0.143 Uiso 1 1 calc R
C10 C 0.3991(3) 1.1508(10) 0.4801(7) 0.065(2) Uani 1 1 d .
H10 H 0.3964 1.1071 0.5545 0.078 Uiso 1 1 calc R
C11 C 0.4524(3) 1.2068(8) 0.4396(6) 0.0405(12) Uani 1 1 d .
C12 C 0.5075(2) 1.1956(7) 0.5069(6) 0.0432(12) Uani 1 1 d .
H12A H 0.4992 1.2395 0.5833 0.052 Uiso 1 1 calc R
H12B H 0.5196 1.0692 0.5130 0.052 Uiso 1 1 calc R
H101 H 0.704(3) 0.930(3) 0.214(7) 0.07(2) Uiso 1 1 d D
H102 H 0.549(4) 1.420(5) 0.485(8) 0.09(3) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
Cl3 Cd1 O1 176.65(10) . .
Cl3 Cd1 Cl4 96.88(5) . .
O1 Cd1 Cl4 82.07(10) . .
Cl3 Cd1 Cl2 96.77(7) . .
O1 Cd1 Cl2 84.20(9) . .
Cl4 Cd1 Cl2 166.22(7) . .
Cl3 Cd1 Cl1 96.68(5) . .
O1 Cd1 Cl1 86.56(11) . .
Cl4 Cd1 Cl1 93.26(6) . .
Cl2 Cd1 Cl1 86.98(4) . .
Cl3 Cd1 Cl5 96.56(6) . .
O1 Cd1 Cl5 80.19(10) . .
Cl4 Cd1 Cl5 84.88(3) . .
Cl2 Cd1 Cl5 91.74(4) . .
Cl1 Cd1 Cl5 166.76(7) . .
O2 Cd2 Cl6 177.65(13) . .
O2 Cd2 Cl2 83.63(11) . 1_565
Cl6 Cd2 Cl2 98.09(5) . 1_565
O2 Cd2 Cl4 83.25(10) . .
Cl6 Cd2 Cl4 95.04(6) . .
Cl2 Cd2 Cl4 166.86(7) 1_565 .
O2 Cd2 Cl5 85.46(12) . .
Cl6 Cd2 Cl5 95.99(4) . .
Cl2 Cd2 Cl5 94.01(5) 1_565 .
Cl4 Cd2 Cl5 84.27(4) . .
O2 Cd2 Cl1 81.46(12) . 1_565
Cl6 Cd2 Cl1 97.00(7) . 1_565
Cl2 Cd2 Cl1 87.10(4) 1_565 1_565
Cl4 Cd2 Cl1 91.63(5) . 1_565
Cl5 Cd2 Cl1 166.67(7) . 1_565
Cd1 Cl1 Cd2 90.96(5) . 1_545
Cd2 Cl2 Cd1 92.79(5) 1_545 .
Cd1 Cl4 Cd2 94.89(5) . .
Cd1 Cl5 Cd2 93.84(5) . .
C6 O1 Cd1 137.6(4) . .
C6 O1 H101 106(4) . .
Cd1 O1 H101 109(5) . .
C12 O2 Cd2 137.1(3) . .
C12 O2 H102 106(5) . .
Cd2 O2 H102 116(5) . .
C5 N1 C1 124.3(5) . .
C5 N1 H1N 117.8 . .
C1 N1 H1N 117.8 . .
C11 N2 C7 121.9(9) . .
C11 N2 H2 119.1 . .
C7 N2 H2 119.1 . .
N1 C1 C2 119.3(6) . .
N1 C1 H1 120.4 . .
C2 C1 H1 120.4 . .
C1 C2 C3 119.3(7) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 119.3(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 118.9(8) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 118.8(7) . .
N1 C5 C6 118.6(5) . .
C4 C5 C6 122.6(7) . .
O1 C6 C5 113.2(5) . .
O1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
O1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N2 C7 C8 117.4(13) . .
N2 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C9 C8 C7 121.5(14) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 120.1(12) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 120.3(10) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 N2 118.7(7) . .
C10 C11 C12 121.8(6) . .
N2 C11 C12 119.5(6) . .
O2 C12 C11 113.5(5) . .
O2 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
O2 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl3 2.4994(18) .
Cd1 O1 2.530(4) .
Cd1 Cl4 2.6060(14) .
Cd1 Cl2 2.6092(12) .
Cd1 Cl1 2.6135(16) .
Cd1 Cl5 2.6384(13) .
Cd2 O2 2.477(5) .
Cd2 Cl6 2.5258(18) .
Cd2 Cl2 2.5699(14) 1_565
Cd2 Cl4 2.6315(12) .
Cd2 Cl5 2.6437(15) .
Cd2 Cl1 2.6462(15) 1_565
Cl1 Cd2 2.6462(15) 1_545
Cl2 Cd2 2.5699(14) 1_545
O1 C6 1.413(6) .
O1 H101 1.00(2) .
O2 C12 1.412(6) .
O2 H102 1.00(2) .
N1 C5 1.323(9) .
N1 C1 1.343(7) .
N1 H1N 0.8800 .
N2 C11 1.363(9) .
N2 C7 1.371(13) .
N2 H2 0.8800 .
C1 C2 1.368(8) .
C1 H1 0.9500 .
C2 C3 1.392(13) .
C2 H2 0.9500 .
C3 C4 1.408(13) .
C3 H3 0.9500 .
C4 C5 1.387(8) .
C4 H4 0.9500 .
C5 C6 1.488(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.38(3) .
C7 H7 0.9500 .
C8 C9 1.33(3) .
C8 H8 0.9500 .
C9 C10 1.374(15) .
C9 H9 0.9500 .
C10 C11 1.360(8) .
C10 H10 0.9500 .
C11 C12 1.481(8) .
C12 H12A 0.9900 .
C12 H12B 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
Cl3 Cd1 Cl1 Cd2 -85.51(5) . 1_545
O1 Cd1 Cl1 Cd2 95.32(10) . 1_545
Cl4 Cd1 Cl1 Cd2 177.16(5) . 1_545
Cl2 Cd1 Cl1 Cd2 10.96(7) . 1_545
Cl5 Cd1 Cl1 Cd2 95.7(2) . 1_545
Cl3 Cd1 Cl2 Cd2 85.08(7) . 1_545
O1 Cd1 Cl2 Cd2 -98.15(10) . 1_545
Cl4 Cd1 Cl2 Cd2 -102.6(2) . 1_545
Cl1 Cd1 Cl2 Cd2 -11.30(7) . 1_545
Cl5 Cd1 Cl2 Cd2 -178.10(4) . 1_545
Cl3 Cd1 Cl4 Cd2 107.08(5) . .
O1 Cd1 Cl4 Cd2 -69.71(11) . .
Cl2 Cd1 Cl4 Cd2 -65.2(3) . .
Cl1 Cd1 Cl4 Cd2 -155.78(5) . .
Cl5 Cd1 Cl4 Cd2 11.07(6) . .
O2 Cd2 Cl4 Cd1 -97.15(12) . .
Cl6 Cd2 Cl4 Cd1 84.47(7) . .
Cl2 Cd2 Cl4 Cd1 -94.1(2) 1_565 .
Cl5 Cd2 Cl4 Cd1 -11.06(6) . .
Cl1 Cd2 Cl4 Cd1 -178.35(5) 1_565 .
Cl3 Cd1 Cl5 Cd2 -107.37(6) . .
O1 Cd1 Cl5 Cd2 71.81(9) . .
Cl4 Cd1 Cl5 Cd2 -11.01(6) . .
Cl2 Cd1 Cl5 Cd2 155.61(4) . .
Cl1 Cd1 Cl5 Cd2 71.4(2) . .
O2 Cd2 Cl5 Cd1 94.56(11) . .
Cl6 Cd2 Cl5 Cd1 -83.58(5) . .
Cl2 Cd2 Cl5 Cd1 177.84(4) 1_565 .
Cl4 Cd2 Cl5 Cd1 10.91(6) . .
Cl1 Cd2 Cl5 Cd1 83.5(2) 1_565 .
Cl3 Cd1 O1 C6 118.3(17) . .
Cl4 Cd1 O1 C6 -169.7(5) . .
Cl2 Cd1 O1 C6 11.4(5) . .
Cl1 Cd1 O1 C6 -75.9(5) . .
Cl5 Cd1 O1 C6 104.2(5) . .
Cl6 Cd2 O2 C12 67(3) . .
Cl2 Cd2 O2 C12 -156.0(6) 1_565 .
Cl4 Cd2 O2 C12 23.3(5) . .
Cl5 Cd2 O2 C12 -61.4(5) . .
Cl1 Cd2 O2 C12 116.0(6) 1_565 .
C5 N1 C1 C2 1.3(11) . .
N1 C1 C2 C3 0.8(12) . .
C1 C2 C3 C4 -0.2(13) . .
C2 C3 C4 C5 -2.3(12) . .
C1 N1 C5 C4 -3.9(10) . .
C1 N1 C5 C6 177.2(6) . .
C3 C4 C5 N1 4.2(11) . .
C3 C4 C5 C6 -176.9(7) . .
Cd1 O1 C6 C5 -81.3(6) . .
N1 C5 C6 O1 14.4(8) . .
C4 C5 C6 O1 -164.5(6) . .
C11 N2 C7 C8 0.7(14) . .
N2 C7 C8 C9 0(2) . .
C7 C8 C9 C10 -1(2) . .
C8 C9 C10 C11 1.3(18) . .
C9 C10 C11 N2 -0.6(12) . .
C9 C10 C11 C12 -177.7(8) . .
C7 N2 C11 C10 -0.4(11) . .
C7 N2 C11 C12 176.7(7) . .
Cd2 O2 C12 C11 -87.7(6) . .
C10 C11 C12 O2 -166.8(6) . .
N2 C11 C12 O2 16.1(9) . .
