#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:37:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179980 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/74/7027483.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_7027483
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            'C30 H24 Cd2 N16 O12'
_chemical_formula_weight         1025.45
_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                 117.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.044(3)
_cell_length_b                   10.811(2)
_cell_length_c                   20.849(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4214.6(12)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.619
_diffrn_measured_fraction_theta_max 0.619
_diffrn_measurement_device       SMART
_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  0.076
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31013
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_obs          0.0636
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1205P)²+5.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1795
_reflns_number_observed          3990
_reflns_number_total             6701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903107csup1.cif
_cod_data_source_block           4
_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               7027483
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  4.6
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20
#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 0.28693(2) 0.11504(4) 0.65993(2) 0.03603(17) Uani 1 1 d .
N1 N 0.3790(4) 0.2653(7) 0.6281(5) 0.069(2) Uani 1 1 d .
O11 O 0.3658(3) 0.2894(6) 0.6795(4) 0.0678(16) Uani 1 1 d .
O12 O 0.3466(4) 0.1741(7) 0.5879(4) 0.0758(18) Uani 1 1 d .
O13 O 0.4229(6) 0.3253(10) 0.6181(6) 0.140(4) Uani 1 1 d .
N2 N 0.2353(4) 0.1214(6) 0.7647(4) 0.0582(18) Uani 1 1 d .
O21 O 0.2810(3) 0.1975(6) 0.7677(3) 0.0649(16) Uani 1 1 d .
O22 O 0.2168(4) 0.0380(6) 0.7169(3) 0.0648(16) Uani 1 1 d .
O23 O 0.2087(5) 0.1275(6) 0.8062(4) 0.084(2) Uani 1 1 d .
N11 N 0.3844(3) 0.0065(6) 0.7409(3) 0.0430(13) Uani 1 1 d .
C12 C 0.4407(4) 0.0690(8) 0.7917(4) 0.0542(19) Uani 1 1 d .
H12 H 0.4390 0.1549 0.7919 0.065 Uiso 1 1 calc R
C13 C 0.5011(4) 0.0099(11) 0.8436(4) 0.069(3) Uani 1 1 d .
H13 H 0.5400 0.0551 0.8765 0.083 Uiso 1 1 calc R
C14 C 0.5017(5) -0.1184(10) 0.8450(5) 0.071(3) Uani 1 1 d .
C15 C 0.4424(5) -0.1809(9) 0.7941(5) 0.064(2) Uani 1 1 d .
H15 H 0.4412 -0.2669 0.7946 0.077 Uiso 1 1 calc R
C16 C 0.3856(4) -0.1163(7) 0.7431(4) 0.0531(18) Uani 1 1 d .
H16 H 0.3466 -0.1599 0.7091 0.064 Uiso 1 1 calc R
N21 N 0.1930(3) 0.2511(6) 0.6025(3) 0.0466(14) Uani 1 1 d .
C22 C 0.2016(5) 0.3703(7) 0.6200(5) 0.060(2) Uani 1 1 d .
H22 H 0.2470 0.3973 0.6526 0.072 Uiso 1 1 calc R
C23 C 0.1473(5) 0.4563(9) 0.5927(5) 0.069(3) Uani 1 1 d .
H23 H 0.1558 0.5387 0.6069 0.083 Uiso 1 1 calc R
C24 C 0.0827(5) 0.4188(8) 0.5457(5) 0.058(2) Uani 1 1 d .
C25 C 0.0693(4) 0.3000(10) 0.5263(5) 0.074(3) Uani 1 1 d .
H25 H 0.0236 0.2738 0.4940 0.089 Uiso 1 1 calc R
C26 C 0.1280(4) 0.2135(9) 0.5570(5) 0.066(2) Uani 1 1 d .
H26 H 0.1199 0.1303 0.5446 0.079 Uiso 1 1 calc R
N27 N 0.0263(4) 0.5238(8) 0.5189(4) 0.069(2) Uani 1 1 d .
N31 N 0.2334(3) -0.0389(5) 0.5737(3) 0.0442(13) Uani 1 1 d .
C32 C 0.2282(5) -0.0253(10) 0.5083(5) 0.074(3) Uani 1 1 d .
H32 H 0.2575 0.0321 0.5014 0.089 Uiso 1 1 calc R
C33 C 0.1797(7) -0.0949(12) 0.4487(6) 0.099(5) Uani 1 1 d .
H33 H 0.1755 -0.0814 0.4029 0.119 Uiso 1 1 calc R
C34 C 0.1394(4) -0.1819(9) 0.4596(5) 0.062(2) Uani 1 1 d .
C35 C 0.1460(5) -0.2003(7) 0.5275(5) 0.059(2) Uani 1 1 d .
H35 H 0.1192 -0.2608 0.5359 0.071 Uiso 1 1 calc R
C36 C 0.1932(5) -0.1267(7) 0.5831(4) 0.0528(19) Uani 1 1 d .
H36 H 0.1975 -0.1385 0.6291 0.063 Uiso 1 1 calc R
N37 N 0.0833(5) -0.2410(9) 0.3943(5) 0.090(3) Uani 1 1 d .
N38 N 0.0616(5) -0.3298(12) 0.4054(5) 0.103(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 166.3(2) . .
N11 Cd N31 98.9(2) . .
N21 Cd N31 93.4(2) . .
N11 Cd O11 87.8(2) . .
N21 Cd O11 87.1(2) . .
N31 Cd O11 137.7(2) . .
N11 Cd O22 90.2(2) . .
N21 Cd O22 84.5(2) . .
N31 Cd O22 86.8(2) . .
O11 Cd O22 135.1(2) . .
N11 Cd O12 92.8(2) . .
N21 Cd O12 94.2(2) . .
N31 Cd O12 85.1(2) . .
O11 Cd O12 52.7(2) . .
O22 Cd O12 171.8(2) . .
N11 Cd O21 85.2(2) . .
N21 Cd O21 81.6(2) . .
N31 Cd O21 138.7(2) . .
O11 Cd O21 83.2(2) . .
O22 Cd O21 52.0(2) . .
O12 Cd O21 135.9(2) . .
O13 N1 O11 121.2(9) . .
O13 N1 O12 121.3(9) . .
O11 N1 O12 117.5(7) . .
N1 O11 Cd 95.7(5) . .
N1 O12 Cd 94.0(5) . .
O23 N2 O21 121.3(8) . .
O23 N2 O22 121.3(8) . .
O21 N2 O22 117.4(7) . .
N2 O21 Cd 94.4(4) . .
N2 O22 Cd 96.0(5) . .
C16 N11 C12 118.4(7) . .
C16 N11 Cd 122.3(5) . .
C12 N11 Cd 119.1(5) . .
N11 C12 C13 122.6(9) . .
C14 C13 C12 118.2(9) . .
C13 C14 C15 118.3(8) . .
C13 C14 N38 114.0(10) . 8_546
C15 C14 N38 127.2(11) . 8_546
C16 C15 C14 120.2(9) . .
N11 C16 C15 122.1(8) . .
C26 N21 C22 117.5(7) . .
C26 N21 Cd 122.3(6) . .
C22 N21 Cd 119.9(5) . .
N21 C22 C23 123.9(9) . .
C24 C23 C22 118.4(9) . .
C23 C24 C25 121.4(8) . .
C23 C24 N27 113.6(8) . .
C25 C24 N27 125.0(8) . .
C24 C25 C26 118.0(8) . .
N21 C26 C25 120.9(9) . .
N27 N27 C24 105.0(11) 5_566 .
C32 N31 C36 117.9(6) . .
C32 N31 Cd 119.9(5) . .
C36 N31 Cd 120.4(5) . .
N31 C32 C33 122.1(8) . .
C34 C33 C32 118.7(9) . .
C33 C34 C35 119.9(7) . .
C33 C34 N37 116.3(8) . .
C35 C34 N37 123.2(8) . .
C34 C35 C36 118.4(8) . .
N31 C36 C35 122.9(7) . .
N38 N37 C34 114.0(9) . .
N37 N38 C14 115.4(11) . 8_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N11 2.293(6) .
Cd N21 2.310(5) .
Cd N31 2.326(5) .
Cd O11 2.418(6) .
Cd O22 2.426(6) .
Cd O12 2.443(6) .
Cd O21 2.472(6) .
N1 O13 1.222(10) .
N1 O11 1.253(10) .
N1 O12 1.271(10) .
N2 O23 1.230(9) .
N2 O21 1.247(9) .
N2 O22 1.266(9) .
N11 C16 1.328(9) .
N11 C12 1.354(9) .
C12 C13 1.390(11) .
C13 C14 1.387(13) .
C14 C15 1.386(14) .
C14 N38 1.425(11) 8_546
C15 C16 1.372(11) .
N21 C26 1.320(10) .
N21 C22 1.330(10) .
C22 C23 1.378(11) .
C23 C24 1.323(13) .
C24 C25 1.338(14) .
C24 N27 1.549(11) .
C25 C26 1.443(12) .
N27 N27 1.143(14) 5_566
N31 C32 1.326(10) .
N31 C36 1.344(9) .
C32 C33 1.409(12) .
C33 C34 1.353(12) .
C34 C35 1.372(12) .
C34 N37 1.476(11) .
C35 C36 1.381(11) .
N37 N38 1.132(12) .
N38 C14 1.425(11) 8_445
