#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:19:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200283.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_7200283
loop_
_publ_author_name
'Hsu, Yi-Fen'
'Hu, Hui-Ling'
'Wu, Chia-Jun'
'Yeh, Chun-Wei'
'Proserpio, Davide M.'
'Chen, Jhy-Der'
_publ_section_title
;
 Ligand isomerism-controlled structural diversity of cadmium(II)
 perchlorate coordination polymers containing dipyridyladipoamide
 ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              168
_journal_paper_doi               10.1039/b812447g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C36 H52 Cd Cl2 N8 O16'
_chemical_formula_weight         1036.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.553(9)
_cell_angle_beta                 78.663(9)
_cell_angle_gamma                79.367(9)
_cell_formula_units_Z            1
_cell_length_a                   9.6762(11)
_cell_length_b                   9.9743(11)
_cell_length_c                   12.4337(14)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.12
_cell_volume                     1132.2(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4673
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0617
_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)+(0.0842P)²+1.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                3162
_reflns_number_total             3919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812447g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200283
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd -0.5000 0.5000 0.5000 0.0455(2) Uani 1 2 d S . .
O1 O -0.7042(5) 0.6278(6) -0.0706(4) 0.0770(14) Uani 1 1 d . . .
O2 O -0.9069(5) 1.0818(5) 0.7206(4) 0.0701(12) Uani 1 1 d . . .
N1 N -0.5348(5) 0.5847(5) 0.3106(4) 0.0473(11) Uani 1 1 d . . .
N2 N -0.6842(5) 0.4883(5) 0.0969(4) 0.0499(11) Uani 1 1 d . . .
H2A H -0.6992 0.4078 0.1367 0.060 Uiso 1 1 calc R . .
N3 N -0.6967(5) 0.6607(5) 0.5550(4) 0.0484(11) Uani 1 1 d . . .
N4 N -0.8159(5) 0.8591(5) 0.7770(4) 0.0552(12) Uani 1 1 d . . .
H4A H -0.7865 0.7987 0.8325 0.066 Uiso 1 1 calc R . .
C1 C -0.5964(6) 0.5184(6) 0.2561(4) 0.0435(12) Uani 1 1 d . . .
H1A H -0.6261 0.4339 0.2937 0.052 Uiso 1 1 calc R . .
C2 C -0.6190(5) 0.5684(6) 0.1462(4) 0.0439(12) Uani 1 1 d . . .
C3 C -0.5742(6) 0.6947(6) 0.0906(5) 0.0508(14) Uani 1 1 d . . .
H3A H -0.5853 0.7315 0.0164 0.061 Uiso 1 1 calc R . .
C4 C -0.5132(7) 0.7636(7) 0.1487(5) 0.0590(15) Uani 1 1 d . . .
H4B H -0.4842 0.8494 0.1140 0.071 Uiso 1 1 calc R . .
C5 C -0.4947(7) 0.7065(6) 0.2577(5) 0.0566(15) Uani 1 1 d . . .
H5A H -0.4528 0.7546 0.2954 0.068 Uiso 1 1 calc R . .
C6 C -0.7265(6) 0.5204(7) -0.0042(5) 0.0523(14) Uani 1 1 d . . .
C7 C -0.8018(7) 0.4160(7) -0.0300(6) 0.0637(17) Uani 1 1 d . . .
H7A H -0.7600 0.3230 0.0028 0.076 Uiso 1 1 calc R . .
H7B H -0.7872 0.4237 -0.1106 0.076 Uiso 1 1 calc R . .
C8 C -0.9590(8) 0.4349(9) 0.0131(11) 0.111(4) Uani 1 1 d . . .
H8A H -1.0000 0.3690 -0.0131 0.167 Uiso 1 1 calc R . .
H8B H -0.9710 0.4076 0.0942 0.167 Uiso 1 1 calc R . .
C9 C -0.7072(6) 0.7122(6) 0.6478(4) 0.0491(13) Uani 1 1 d . . .
H9A H -0.6360 0.6811 0.6921 0.059 Uiso 1 1 calc R . .
C10 C -0.8207(6) 0.8104(6) 0.6796(4) 0.0453(13) Uani 1 1 d . . .
C11 C -0.9275(6) 0.8548(6) 0.6162(5) 0.0545(15) Uani 1 1 d . . .
H11A H -1.0058 0.9183 0.6373 0.065 Uiso 1 1 calc R . .
C12 C -0.9167(7) 0.8038(7) 0.5207(6) 0.0606(16) Uani 1 1 d . . .
H12A H -0.9872 0.8330 0.4757 0.073 Uiso 1 1 calc R . .
C13 C -0.7990(7) 0.7079(6) 0.4922(5) 0.0572(15) Uani 1 1 d . . .
H13A H -0.7915 0.6755 0.4267 0.069 Uiso 1 1 calc R . .
C14 C -0.8534(6) 0.9915(7) 0.7900(5) 0.0550(15) Uani 1 1 d . . .
C15 C -0.8204(7) 1.0210(8) 0.8956(5) 0.0678(18) Uani 1 1 d . . .
C16 C -0.9260(19) 0.967(3) 1.0049(15) 0.061(4) Uani 0.42 1 d P . .
C16' C -0.9583(19) 1.0626(16) 0.9753(10) 0.061(3) Uani 0.58 1 d P . .
C17 C -0.6269(9) 0.1936(9) 0.5082(7) 0.087(2) Uani 1 1 d . . .
H17A H -0.7157 0.1586 0.5197 0.130 Uiso 1 1 calc R . .
H17B H -0.5710 0.1406 0.5638 0.130 Uiso 1 1 calc R . .
H17C H -0.5758 0.1857 0.4350 0.130 Uiso 1 1 calc R . .
O3 O -0.6541(5) 0.3387(4) 0.5173(4) 0.0617(11) Uani 1 1 d . . .
H3C H -0.7502 0.3738 0.5329 0.074 Uiso 1 1 calc R . .
Cl Cl 0.3397(2) 0.10517(19) 0.22526(15) 0.0736(5) Uani 1 1 d . . .
O4 O 0.2535(7) 0.2310(6) 0.2493(5) 0.1019(19) Uani 1 1 d . . .
O5 O 0.2999(11) -0.0024(7) 0.3083(8) 0.175(4) Uani 1 1 d . . .
O6 O 0.3333(14) 0.0896(9) 0.1187(7) 0.192(5) Uani 1 1 d . . .
O7 O 0.4781(9) 0.1170(15) 0.2232(10) 0.207(5) Uani 1 1 d . . .
C18 C 0.0024(9) 0.5547(10) 0.3123(9) 0.101(3) Uani 1 1 d . . .
O8 O -0.1271(11) 0.6476(11) 0.3129(9) 0.073(3) Uani 0.60 1 d P . .
O8' O -0.0841(18) 0.6488(18) 0.3650(15) 0.078(4) Uani 0.40 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O3 Cd O3 180.0 2_466 . ?
O3 Cd N3 90.78(16) 2_466 . ?
O3 Cd N3 89.22(16) . . ?
O3 Cd N3 89.22(16) 2_466 2_466 ?
O3 Cd N3 90.78(16) . 2_466 ?
N3 Cd N3 180.000(1) . 2_466 ?
O3 Cd N1 91.06(16) 2_466 . ?
O3 Cd N1 88.94(16) . . ?
N3 Cd N1 89.18(15) . . ?
N3 Cd N1 90.82(15) 2_466 . ?
O3 Cd N1 88.94(16) 2_466 2_466 ?
O3 Cd N1 91.06(16) . 2_466 ?
N3 Cd N1 90.82(15) . 2_466 ?
N3 Cd N1 89.18(15) 2_466 2_466 ?
N1 Cd N1 180.000(1) . 2_466 ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Cd 118.4(4) . . ?
C1 N1 Cd 123.4(4) . . ?
C6 N2 C2 128.8(5) . . ?
C6 N2 H2A 115.6 . . ?
C2 N2 H2A 115.6 . . ?
C13 N3 C9 117.8(5) . . ?
C13 N3 Cd 120.5(4) . . ?
C9 N3 Cd 121.6(4) . . ?
C14 N4 C10 125.5(5) . . ?
C14 N4 H4A 117.3 . . ?
C10 N4 H4A 117.3 . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 N2 118.5(5) . . ?
C3 C2 N2 123.7(5) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4B 119.8 . . ?
C3 C4 H4B 119.8 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
O1 C6 N2 121.7(6) . . ?
O1 C6 C7 122.1(5) . . ?
N2 C6 C7 116.1(6) . . ?
C6 C7 C8 113.0(5) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C8 C7 119.9(12) 2_365 . ?
C8 C8 H8A 107.3 2_365 . ?
C7 C8 H8A 107.3 . . ?
C8 C8 H8B 107.3 2_365 . ?
C7 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
N3 C9 C10 122.3(5) . . ?
N3 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 N4 124.3(5) . . ?
C9 C10 N4 116.4(5) . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N3 C13 C12 122.7(5) . . ?
N3 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
O2 C14 N4 122.1(6) . . ?
O2 C14 C15 122.3(6) . . ?
N4 C14 C15 115.5(6) . . ?
C14 C15 C16' 111.5(7) . . ?
C14 C15 C16 113.6(8) . . ?
C16' C15 C16 35.6(7) . . ?
C16' C16 C16' 93(2) . 2_377 ?
C16' C16 C16 52.5(17) . 2_377 ?
C16' C16 C16 40.3(11) 2_377 2_377 ?
C16' C16 C15 70(2) . . ?
C16' C16 C15 135.9(15) 2_377 . ?
C16 C16 C15 111(2) 2_377 . ?
C16 C16' C16 87(2) . 2_377 ?
C16 C16' C15 74.0(18) . . ?
C16 C16' C15 134.6(13) 2_377 . ?
C16 C16' C16' 49.1(14) . 2_377 ?
C16 C16' C16' 38.1(13) 2_377 2_377 ?
C15 C16' C16' 111.2(14) . 2_377 ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 O3 Cd 131.5(4) . . ?
C17 O3 H3C 114.2 . . ?
Cd O3 H3C 114.2 . . ?
O5 Cl O7 110.0(8) . . ?
O5 Cl O6 114.3(7) . . ?
O7 Cl O6 105.1(7) . . ?
O5 Cl O4 108.1(4) . . ?
O7 Cl O4 108.0(6) . . ?
O6 Cl O4 111.1(4) . . ?
O8' C18 O8 35.4(7) . . ?
O8' O8 C18 67.4(16) . . ?
O8 O8' C18 77.3(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O3 2.336(4) 2_466 ?
Cd O3 2.336(4) . ?
Cd N3 2.352(4) . ?
Cd N3 2.352(4) 2_466 ?
Cd N1 2.377(4) . ?
Cd N1 2.377(4) 2_466 ?
O1 C6 1.216(8) . ?
O2 C14 1.211(7) . ?
N1 C5 1.328(8) . ?
N1 C1 1.328(7) . ?
N2 C6 1.348(7) . ?
N2 C2 1.406(7) . ?
N2 H2A 0.8600 . ?
N3 C13 1.331(7) . ?
N3 C9 1.348(7) . ?
N4 C14 1.342(8) . ?
N4 C10 1.417(7) . ?
N4 H4A 0.8600 . ?
C1 C2 1.387(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.390(8) . ?
C3 C4 1.375(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(9) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(9) . ?
C7 C8 1.503(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.396(17) 2_365 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.391(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(8) . ?
C11 C12 1.376(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(8) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.514(9) . ?
C15 C16' 1.549(16) . ?
C15 C16 1.58(2) . ?
C16 C16' 0.96(2) . ?
C16 C16' 1.175(17) 2_377 ?
C16 C16 1.48(4) 2_377 ?
C16' C16 1.175(17) 2_377 ?
C16' C16' 1.55(3) 2_377 ?
C17 O3 1.449(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O3 H3C 0.9300 . ?
Cl O5 1.359(7) . ?
Cl O7 1.360(8) . ?
Cl O6 1.383(7) . ?
Cl O4 1.432(6) . ?
C18 O8' 1.338(18) . ?
C18 O8 1.414(14) . ?
O8 O8' 0.839(15) . ?
