#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:37:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179980 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/74/7027481.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_7027481
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            'C36 H24 Co2 N10 O12'
_chemical_formula_weight         906.51
_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                 129.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.383(2)
_cell_length_b                   17.247(2)
_cell_length_c                   14.2030(10)
_cell_measurement_reflns_used    8152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      2.
_cell_volume                     3833.3(13)
_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 0.597
_diffrn_measured_fraction_theta_max 0.597
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13632
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         30.
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     30
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_obs          0.0381
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0972
_reflns_number_observed          3238
_reflns_number_total             4711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903107csup1.cif
_cod_data_source_block           2
_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_cell_volume        3833.2(6)
_cod_original_sg_symbol_H-M      'C2/c (15)'
_cod_database_code               7027481
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  2.89
_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
Co Co 0.73175(2) 0.02393(2) 0.07567(3) 0.02944(13) Uani 1 1 d .
N11 N 0.65799(14) 0.09561(13) -0.08538(19) 0.0300(5) Uani 1 1 d .
N17 N 0.31249(15) 0.44672(14) -0.7702(2) 0.0351(5) Uani 1 1 d .
C12 C 0.66016(18) 0.17268(16) -0.0766(2) 0.0349(7) Uani 1 1 d .
H12 H 0.6941 0.1944 0.0014 0.042 Uiso 1 1 calc R
C13 C 0.61542(19) 0.22188(16) -0.1754(3) 0.0379(7) Uani 1 1 d .
H13 H 0.6189 0.2753 -0.1639 0.046 Uiso 1 1 calc R
C14 C 0.56500(17) 0.19095(17) -0.2926(3) 0.0330(6) Uani 1 1 d .
C15 C 0.56362(19) 0.11063(17) -0.3037(3) 0.0387(7) Uani 1 1 d .
H15 H 0.5315 0.0875 -0.3807 0.046 Uiso 1 1 calc R
C16 C 0.61052(19) 0.06603(17) -0.1990(3) 0.0374(7) Uani 1 1 d .
H16 H 0.6092 0.0125 -0.2075 0.045 Uiso 1 1 calc R
C18 C 0.3979(2) 0.4489(2) -0.6980(3) 0.0581(10) Uani 1 1 d .
H18 H 0.4226 0.4874 -0.7122 0.070 Uiso 1 1 calc R
C19 C 0.4514(2) 0.3970(2) -0.6035(3) 0.0593(10) Uani 1 1 d .
H19 H 0.5104 0.4009 -0.5560 0.071 Uiso 1 1 calc R
C110 C 0.41590(19) 0.33884(17) -0.5806(3) 0.0381(7) Uani 1 1 d .
C111 C 0.32844(19) 0.33831(18) -0.6516(3) 0.0443(8) Uani 1 1 d .
H111 H 0.3020 0.3017 -0.6377 0.053 Uiso 1 1 calc R
C112 C 0.28020(19) 0.39244(18) -0.7437(3) 0.0440(8) Uani 1 1 d .
H112 H 0.2212 0.3909 -0.7903 0.053 Uiso 1 1 calc R
C113 C 0.46912(19) 0.28509(18) -0.4820(3) 0.0416(7) Uani 1 1 d .
C114 C 0.51323(19) 0.24109(17) -0.3983(3) 0.0393(7) Uani 1 1 d .
N21 N 0.73272(14) 0.10419(13) 0.19394(19) 0.0317(5) Uani 1 1 d .
C22 C 0.80609(19) 0.13628(18) 0.2910(3) 0.0403(7) Uani 1 1 d .
H22 H 0.8549 0.1290 0.2995 0.048 Uiso 1 1 calc R
C23 C 0.8130(2) 0.17923(18) 0.3782(3) 0.0423(7) Uani 1 1 d .
H23 H 0.8652 0.2011 0.4429 0.051 Uiso 1 1 calc R
C24 C 0.7420(2) 0.19001(16) 0.3698(3) 0.0368(7) Uani 1 1 d .
C25 C 0.66493(19) 0.15833(17) 0.2686(3) 0.0398(7) Uani 1 1 d .
H25 H 0.6152 0.1651 0.2579 0.048 Uiso 1 1 calc R
C26 C 0.66368(19) 0.11682(17) 0.1848(3) 0.0375(7) Uani 1 1 d .
H26 H 0.6118 0.0962 0.1174 0.045 Uiso 1 1 calc R
C27 C 0.7476(2) 0.23264(18) 0.4620(3) 0.0435(8) Uani 1 1 d .
N1 N 0.85775(18) 0.03438(17) 0.0692(3) 0.0498(7) Uani 1 1 d D
O11 O 0.84387(13) 0.08291(12) 0.12147(19) 0.0454(5) Uani 1 1 d D
O12 O 0.80238(19) -0.01787(15) 0.0117(3) 0.0667(7) Uani 1 1 d D
O13 O 0.92018(19) 0.03730(19) 0.0771(3) 0.0942(11) Uani 1 1 d D
N2 N 0.59495(16) -0.07224(16) -0.0366(2) 0.0408(6) Uani 1 1 d D
O21 O 0.5366(2) -0.1167(2) -0.0839(3) 0.1343(16) Uani 1 1 d D
O22 O 0.65483(18) -0.08177(16) -0.0398(3) 0.0748(8) Uani 1 1 d D
O23 O 0.60716(18) -0.01791(15) 0.0265(3) 0.0692(7) Uani 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 0.0033 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'
Co Co 0.3494 0.9721 '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 Co N17 173.66(8) . 3_546
N11 Co N21 96.33(8) . .
N17 Co N21 89.17(9) 3_546 .
N11 Co O11 86.21(8) . .
N17 Co O11 90.74(8) 3_546 .
N21 Co O11 89.05(8) . .
N11 Co O12 86.95(9) . .
N17 Co O12 86.72(9) 3_546 .
N21 Co O12 145.56(10) . .
O11 Co O12 56.87(9) . .
N11 Co O22 90.27(9) . .
N17 Co O22 87.83(10) 3_546 .
N21 Co O22 136.92(9) . .
O11 Co O22 133.93(9) . .
O12 Co O22 77.09(10) . .
N11 Co O23 88.50(9) . .
N17 Co O23 95.24(9) 3_546 .
N21 Co O23 83.95(9) . .
O11 Co O23 170.72(9) . .
O12 Co O23 130.47(10) . .
O22 Co O23 53.62(9) . .
C12 N11 C16 116.5(2) . .
C12 N11 Co 121.03(18) . .
C16 N11 Co 122.36(18) . .
C112 N17 C18 116.1(3) . .
C112 N17 Co 121.83(19) . 3_454
C18 N17 Co 122.1(2) . 3_454
N11 C12 C13 124.1(3) . .
C12 C13 C14 119.1(3) . .
C13 C14 C15 117.7(3) . .
C13 C14 C114 120.3(3) . .
C15 C14 C114 122.0(3) . .
C16 C15 C14 118.9(3) . .
N11 C16 C15 123.6(3) . .
N17 C18 C19 123.6(3) . .
C18 C19 C110 119.2(3) . .
C111 C110 C19 117.2(3) . .
C111 C110 C113 121.8(3) . .
C19 C110 C113 120.9(3) . .
C110 C111 C112 119.5(3) . .
N17 C112 C111 124.3(3) . .
C114 C113 C110 178.6(3) . .
C113 C114 C14 176.0(3) . .
C22 N21 C26 116.2(2) . .
C22 N21 Co 120.67(19) . .
C26 N21 Co 122.61(19) . .
N21 C22 C23 123.5(3) . .
C22 C23 C24 119.8(3) . .
C23 C24 C25 117.4(3) . .
C23 C24 C27 121.3(3) . .
C25 C24 C27 121.3(3) . .
C26 C25 C24 118.8(3) . .
N21 C26 C25 124.2(3) . .
C27 C27 C24 179.7(4) 7_656 .
O13 N1 O12 123.1(3) . .
O13 N1 O11 122.5(3) . .
O12 N1 O11 114.3(3) . .
N1 O11 Co 95.84(18) . .
N1 O12 Co 92.76(18) . .
O21 N2 O23 125.0(3) . .
O21 N2 O22 122.2(3) . .
O23 N2 O22 112.6(3) . .
N2 O22 Co 96.0(2) . .
N2 O23 Co 97.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N11 2.148(2) .
Co N17 2.158(2) 3_546
Co N21 2.167(2) .
Co O11 2.185(2) .
Co O12 2.257(3) .
Co O22 2.275(3) .
Co O23 2.277(3) .
N11 C12 1.333(3) .
N11 C16 1.342(3) .
N17 C112 1.330(4) .
N17 C18 1.340(4) .
N17 Co 2.158(2) 3_454
C12 C13 1.372(4) .
C13 C14 1.386(4) .
C14 C15 1.392(4) .
C14 C114 1.444(4) .
C15 C16 1.377(4) .
C18 C19 1.385(4) .
C19 C110 1.391(4) .
C110 C111 1.375(4) .
C110 C113 1.432(4) .
C111 C112 1.379(4) .
C113 C114 1.195(4) .
N21 C22 1.342(4) .
N21 C26 1.345(4) .
C22 C23 1.371(4) .
C23 C24 1.387(4) .
C24 C25 1.392(4) .
C24 C27 1.440(4) .
C25 C26 1.376(4) .
C27 C27 1.183(6) 7_656
N1 O13 1.205(3) .
N1 O12 1.254(4) .
N1 O11 1.265(3) .
N2 O21 1.196(4) .
N2 O23 1.207(3) .
N2 O22 1.261(3) .
