#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:37:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179980 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/74/7027482.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_7027482
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 Self-assembly of novel co-ordination polymers containing polycatenated
 molecular ladders and intertwined two-dimensional tilings
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1799
_journal_paper_doi               10.1039/a903107c
_journal_year                    1999
_chemical_formula_sum            'C37 H26 Cd2 Cl2 N10 O12'
_chemical_formula_weight         1098.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.80(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.682(9)
_cell_length_b                   11.244(3)
_cell_length_c                   20.821(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.
_cell_measurement_theta_min      8.
_cell_volume                     4464(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.560
_diffrn_measured_fraction_theta_max 0.560
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega-scan
_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    0.0295
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4120
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_obs          0.0720
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1352P)²+25.1745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1780
_reflns_number_observed          2189
_reflns_number_total             3903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903107csup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c (15)'
_cod_database_code               7027482
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  3
_diffrn_measurement_domega       1.5+0.35tg(theta)
_diffrn_measurement_rtime        75
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd Cd 0.28717(4) -0.11055(8) 0.16537(4) 0.0485(3) Uani 1 1 d .
N1 N 0.2381(6) -0.1189(12) 0.2751(6) 0.067(3) Uani 1 1 d .
O11 O 0.2169(5) -0.0403(9) 0.2283(5) 0.080(3) Uani 1 1 d .
O12 O 0.2800(6) -0.1917(10) 0.2707(5) 0.080(3) Uani 1 1 d .
O13 O 0.2129(7) -0.1267(11) 0.3197(6) 0.103(4) Uani 1 1 d .
N2 N 0.3801(8) -0.2463(17) 0.1258(9) 0.109(5) Uani 1 1 d .
O21 O 0.3504(6) -0.1577(13) 0.0921(6) 0.097(4) Uani 1 1 d .
O22 O 0.3659(6) -0.2695(10) 0.1773(6) 0.086(3) Uani 1 1 d .
O23 O 0.4242(11) -0.299(2) 0.1134(10) 0.206(10) Uani 1 1 d .
N11 N 0.3797(5) -0.0021(10) 0.2406(5) 0.054(2) Uani 1 1 d .
C12 C 0.3809(6) 0.1150(13) 0.2405(6) 0.061(3) Uani 1 1 d .
H12 H 0.3429 0.1540 0.2074 0.073 Uiso 1 1 calc R
C13 C 0.4339(7) 0.1838(13) 0.2852(6) 0.062(3) Uani 1 1 d .
H13 H 0.4318 0.2664 0.2836 0.074 Uiso 1 1 calc R
C14 C 0.4929(6) 0.1221(16) 0.3349(6) 0.073(5) Uani 1 1 d .
C15 C 0.4911(6) 0.0010(14) 0.3353(6) 0.064(4) Uani 1 1 d .
H15 H 0.5279 -0.0417 0.3675 0.076 Uiso 1 1 calc R
C16 C 0.4349(6) -0.0570(13) 0.2881(6) 0.062(3) Uani 1 1 d .
H16 H 0.4349 -0.1397 0.2890 0.075 Uiso 1 1 calc R
C17 C 0.5484(7) 0.1897(16) 0.3849(7) 0.077(5) Uani 1 1 d .
N21 N 0.1954(5) -0.2379(9) 0.1077(5) 0.059(3) Uani 1 1 d .
C22 C 0.2029(7) -0.3555(12) 0.1172(7) 0.065(4) Uani 1 1 d .
H22 H 0.2467 -0.3847 0.1457 0.078 Uiso 1 1 calc R
C23 C 0.1490(7) -0.4361(14) 0.0869(8) 0.079(4) Uani 1 1 d .
H23 H 0.1562 -0.5176 0.0938 0.095 Uiso 1 1 calc R
C24 C 0.0830(7) -0.3893(14) 0.0452(6) 0.067(4) Uani 1 1 d .
C25 C 0.0758(6) -0.2701(14) 0.0372(7) 0.073(4) Uani 1 1 d .
H25 H 0.0322 -0.2374 0.0108 0.087 Uiso 1 1 calc R
C26 C 0.1321(6) -0.1983(13) 0.0679(7) 0.069(4) Uani 1 1 d .
H26 H 0.1260 -0.1168 0.0606 0.083 Uiso 1 1 calc R
C27 C 0.0244(7) -0.4685(14) 0.0136(7) 0.069(4) Uani 1 1 d .
N31 N 0.2343(5) 0.0406(10) 0.0855(5) 0.057(3) Uani 1 1 d .
C32 C 0.2315(7) 0.0320(16) 0.0201(7) 0.083(5) Uani 1 1 d .
H32 H 0.2602 -0.0230 0.0107 0.099 Uiso 1 1 calc R
C33 C 0.1867(7) 0.1033(16) -0.0347(7) 0.084(5) Uani 1 1 d .
H33 H 0.1853 0.0961 -0.0797 0.100 Uiso 1 1 calc R
C34 C 0.1447(6) 0.1845(13) -0.0187(7) 0.063(4) Uani 1 1 d .
C35 C 0.1513(7) 0.1955(13) 0.0472(7) 0.070(4) Uani 1 1 d .
H35 H 0.1260 0.2535 0.0593 0.085 Uiso 1 1 calc R
C36 C 0.1960(7) 0.1202(12) 0.0976(6) 0.063(3) Uani 1 1 d .
H36 H 0.1984 0.1278 0.1429 0.076 Uiso 1 1 calc R
C37 C 0.0947(7) 0.2559(14) -0.0733(6) 0.070(4) Uani 1 1 d .
C C 0.061(4) 0.028(7) 0.210(2) 0.22(3) Uiso 0.50 1 d PD
H0A H 0.0619 0.1134 0.2176 0.262 Uiso 0.50 1 calc PR
H0B H 0.1099 0.0037 0.2278 0.262 Uiso 0.50 1 calc PR
Cl1 Cl 0.0301(18) -0.029(3) 0.269(2) 0.376(19) Uiso 0.50 1 d PD
Cl2 Cl 0.0326(14) 0.012(3) 0.1223(15) 0.295(12) Uiso 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 '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
N11 Cd N21 169.6(4) . .
N11 Cd N31 97.8(4) . .
N21 Cd N31 91.0(4) . .
N11 Cd O22 88.4(4) . .
N21 Cd O22 88.8(4) . .
N31 Cd O22 137.7(4) . .
N11 Cd O21 92.0(4) . .
N21 Cd O21 94.2(4) . .
N31 Cd O21 85.9(4) . .
O22 Cd O21 51.9(4) . .
N11 Cd O12 84.8(4) . .
N21 Cd O12 84.9(4) . .
N31 Cd O12 137.8(4) . .
O22 Cd O12 84.4(4) . .
O21 Cd O12 136.3(4) . .
N11 Cd O11 88.5(4) . .
N21 Cd O11 86.5(4) . .
N31 Cd O11 86.2(4) . .
O22 Cd O11 136.0(4) . .
O21 Cd O11 172.1(4) . .
O12 Cd O11 51.6(4) . .
O12 N1 O13 121.9(14) . .
O12 N1 O11 117.1(12) . .
O13 N1 O11 120.7(14) . .
N1 O11 Cd 95.0(8) . .
N1 O12 Cd 96.3(8) . .
O23 N2 O21 122(2) . .
O23 N2 O22 122.4(19) . .
O21 N2 O22 115.3(15) . .
N2 O21 Cd 95.2(11) . .
N2 O22 Cd 97.7(10) . .
C12 N11 C16 116.9(11) . .
C12 N11 Cd 122.7(8) . .
C16 N11 Cd 120.4(9) . .
N11 C12 C13 125.1(13) . .
C12 C13 C14 116.7(13) . .
C15 C14 C17 122.9(14) . .
C15 C14 C13 118.0(12) . .
C17 C14 C13 118.9(15) . .
C14 C15 C16 119.5(13) . .
N11 C16 C15 123.9(14) . .
C37 C17 C14 179(2) 8_556 .
C26 N21 C22 117.1(11) . .
C26 N21 Cd 122.0(9) . .
C22 N21 Cd 120.7(8) . .
N21 C22 C23 123.6(13) . .
C22 C23 C24 117.0(14) . .
C25 C24 C23 118.8(13) . .
C25 C24 C27 121.5(14) . .
C23 C24 C27 119.6(15) . .
C24 C25 C26 119.9(13) . .
N21 C26 C25 123.6(14) . .
C27 C27 C24 178(2) 5_545 .
C36 N31 C32 117.4(11) . .
C36 N31 Cd 121.6(9) . .
C32 N31 Cd 119.6(10) . .
N31 C32 C33 122.5(14) . .
C34 C33 C32 117.2(12) . .
C35 C34 C33 119.1(12) . .
C35 C34 C37 120.9(14) . .
C33 C34 C37 120.1(13) . .
C34 C35 C36 119.6(14) . .
N31 C36 C35 124.1(13) . .
C17 C37 C34 172.6(16) 8_455 .
Cl2 C Cl1 131(5) . .
Cl2 C Cl1 102(3) . 2
Cl1 C Cl1 33(3) . 2
Cl1 Cl1 C 96(5) 2 .
Cl1 Cl1 C 51(3) 2 2
C Cl1 C 128(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N11 2.298(9) .
Cd N21 2.309(9) .
Cd N31 2.332(10) .
Cd O22 2.365(11) .
Cd O21 2.421(11) .
Cd O12 2.432(9) .
Cd O11 2.435(11) .
N1 O12 1.221(14) .
N1 O13 1.231(15) .
N1 O11 1.261(15) .
N2 O23 1.198(19) .
N2 O21 1.236(19) .
N2 O22 1.24(2) .
N11 C12 1.317(17) .
N11 C16 1.336(14) .
C12 C13 1.370(16) .
C13 C14 1.44(2) .
C14 C15 1.36(2) .
C14 C17 1.433(17) .
C15 C16 1.363(17) .
C17 C37 1.185(17) 8_556
N21 C26 1.325(15) .
N21 C22 1.337(16) .
C22 C23 1.385(17) .
C23 C24 1.41(2) .
C24 C25 1.351(19) .
C24 C27 1.441(17) .
C25 C26 1.357(17) .
C27 C27 1.18(2) 5_545
N31 C36 1.282(16) .
N31 C32 1.345(17) .
C32 C33 1.408(19) .
C33 C34 1.386(19) .
C34 C35 1.332(19) .
C34 C37 1.447(17) .
C35 C36 1.386(17) .
C37 C17 1.185(17) 8_455
C Cl2 1.70(4) .
C Cl1 1.72(4) .
C Cl1 2.18(7) 2
Cl1 Cl1 1.19(7) 2
Cl1 C 2.18(7) 2
