#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:37:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179980 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/74/7027480.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_7027480
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 N10 O12 Zn2'
_chemical_formula_weight         919.39
_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                 129.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.414(3)
_cell_length_b                   17.153(4)
_cell_length_c                   14.177(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     3813.9(13)
_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 0.646
_diffrn_measured_fraction_theta_max 0.646
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3202
_diffrn_reflns_theta_full        23.92
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     30
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_obs          0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+1.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1043
_reflns_number_observed          1917
_reflns_number_total             2961
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903107csup1.cif
_cod_data_source_block           1
_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        3813.9(12)
_cod_original_sg_symbol_H-M      'C 2/c (15)'
_cod_database_code               7027480
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  3
_diffrn_measurement_domega       1.1+0.35tg(theta)
_diffrn_measurement_rtime        10
#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
Zn Zn 0.73236(5) 0.02481(5) 0.07706(7) 0.0326(3) Uani 1 1 d .
N11 N 0.6571(3) 0.0955(3) -0.0856(5) 0.0301(14) Uani 1 1 d .
N17 N 0.3139(4) 0.4459(3) -0.7723(5) 0.0354(15) Uani 1 1 d .
C12 C 0.6591(4) 0.1729(4) -0.0762(6) 0.0362(18) Uani 1 1 d .
H12 H 0.6924 0.1944 0.0021 0.043 Uiso 1 1 calc R
C13 C 0.6152(4) 0.2231(4) -0.1746(6) 0.0399(19) Uani 1 1 d .
H13 H 0.6187 0.2768 -0.1632 0.048 Uiso 1 1 calc R
C14 C 0.5654(4) 0.1910(4) -0.2920(6) 0.0325(17) Uani 1 1 d .
C15 C 0.5648(4) 0.1111(4) -0.3028(6) 0.0359(18) Uani 1 1 d .
H15 H 0.5331 0.0879 -0.3798 0.043 Uiso 1 1 calc R
C16 C 0.6117(4) 0.0660(4) -0.1983(6) 0.0377(19) Uani 1 1 d .
H16 H 0.6118 0.0122 -0.2068 0.045 Uiso 1 1 calc R
C18 C 0.3986(5) 0.4484(5) -0.7001(7) 0.055(2) Uani 1 1 d .
H18 H 0.4230 0.4873 -0.7144 0.067 Uiso 1 1 calc R
C19 C 0.4524(5) 0.3968(5) -0.6053(7) 0.059(3) Uani 1 1 d .
H19 H 0.5112 0.4012 -0.5578 0.070 Uiso 1 1 calc R
C110 C 0.4177(5) 0.3381(4) -0.5819(6) 0.0369(18) Uani 1 1 d .
C111 C 0.3305(5) 0.3375(4) -0.6531(7) 0.047(2) Uani 1 1 d .
H111 H 0.3042 0.3008 -0.6388 0.056 Uiso 1 1 calc R
C112 C 0.2822(5) 0.3915(5) -0.7456(6) 0.043(2) Uani 1 1 d .
H112 H 0.2233 0.3896 -0.7925 0.052 Uiso 1 1 calc R
C113 C 0.4710(5) 0.2847(4) -0.4818(7) 0.043(2) Uani 1 1 d .
C114 C 0.5141(4) 0.2411(4) -0.3985(6) 0.0360(18) Uani 1 1 d .
N21 N 0.7312(4) 0.1028(3) 0.1934(5) 0.0333(14) Uani 1 1 d .
C22 C 0.8038(5) 0.1363(4) 0.2893(7) 0.041(2) Uani 1 1 d .
H22 H 0.8523 0.1297 0.2971 0.049 Uiso 1 1 calc R
C23 C 0.8107(5) 0.1794(4) 0.3759(7) 0.0411(19) Uani 1 1 d .
H23 H 0.8627 0.2023 0.4393 0.049 Uiso 1 1 calc R
C24 C 0.7419(5) 0.1894(4) 0.3701(7) 0.0371(18) Uani 1 1 d .
C25 C 0.6653(5) 0.1554(4) 0.2710(7) 0.0416(19) Uani 1 1 d .
H25 H 0.6164 0.1607 0.2623 0.050 Uiso 1 1 calc R
C26 C 0.6634(5) 0.1138(4) 0.1856(6) 0.0404(19) Uani 1 1 d .
H26 H 0.6118 0.0922 0.1190 0.049 Uiso 1 1 calc R
C27 C 0.7473(5) 0.2319(4) 0.4628(7) 0.043(2) Uani 1 1 d .
N1 N 0.8592(4) 0.0362(4) 0.0673(6) 0.0520(18) Uani 1 1 d D
O11 O 0.8444(3) 0.0831(3) 0.1195(4) 0.0465(14) Uani 1 1 d D
O12 O 0.8071(4) -0.0162(4) 0.0081(6) 0.082(2) Uani 1 1 d D
O13 O 0.9225(4) 0.0405(5) 0.0792(7) 0.112(3) Uani 1 1 d D
N2 N 0.5916(4) -0.0750(4) -0.0402(6) 0.0413(16) Uani 1 1 d D
O21 O 0.5412(6) -0.1249(6) -0.0890(9) 0.174(5) Uani 1 1 d D
O22 O 0.6555(4) -0.0778(4) -0.0337(6) 0.078(2) Uani 1 1 d D
O23 O 0.5931(5) -0.0219(4) 0.0148(7) 0.111(3) 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'
Zn Zn 0.2839 1.4301 '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
N21 Zn N11 97.0(2) . .
N21 Zn N17 90.6(2) . 3_546
N11 Zn N17 171.9(2) . 3_546
N21 Zn O11 91.6(2) . .
N11 Zn O11 86.62(19) . .
N17 Zn O11 90.4(2) 3_546 .
N21 Zn O22 134.0(2) . .
N11 Zn O22 89.5(2) . .
N17 Zn O22 87.2(2) 3_546 .
O11 Zn O22 134.4(2) . .
N21 Zn O12 145.9(2) . .
N11 Zn O12 86.1(2) . .
N17 Zn O12 86.0(2) 3_546 .
O11 Zn O12 54.6(2) . .
O22 Zn O12 79.8(2) . .
N21 Zn O23 84.4(2) . .
N11 Zn O23 86.1(2) . .
N17 Zn O23 97.5(2) 3_546 .
O11 Zn O23 171.1(2) . .
O22 Zn O23 50.6(2) . .
O12 Zn O23 129.8(2) . .
C16 N11 C12 116.8(6) . .
C16 N11 Zn 122.9(5) . .
C12 N11 Zn 120.0(4) . .
C112 N17 C18 115.8(6) . .
C112 N17 Zn 121.3(5) . 3_454
C18 N17 Zn 122.8(5) . 3_454
N11 C12 C13 124.4(6) . .
C12 C13 C14 117.9(7) . .
C15 C14 C13 118.3(6) . .
C15 C14 C114 121.7(6) . .
C13 C14 C114 120.0(6) . .
C16 C15 C14 119.3(6) . .
N11 C16 C15 123.3(6) . .
N17 C18 C19 124.1(7) . .
C18 C19 C110 119.2(7) . .
C111 C110 C19 116.7(6) . .
C111 C110 C113 121.9(7) . .
C19 C110 C113 121.2(7) . .
C110 C111 C112 119.8(7) . .
N17 C112 C111 124.3(7) . .
C114 C113 C110 178.6(8) . .
C113 C114 C14 176.0(8) . .
C26 N21 C22 116.2(6) . .
C26 N21 Zn 123.4(5) . .
C22 N21 Zn 120.0(5) . .
N21 C22 C23 123.8(7) . .
C22 C23 C24 120.4(7) . .
C23 C24 C25 117.0(7) . .
C23 C24 C27 122.2(7) . .
C25 C24 C27 120.9(7) . .
C26 C25 C24 118.9(7) . .
N21 C26 C25 123.7(7) . .
C27 C27 C24 178.0(11) 7_656 .
O13 N1 O12 121.9(8) . .
O13 N1 O11 121.7(8) . .
O12 N1 O11 116.3(6) . .
N1 O11 Zn 98.5(4) . .
N1 O12 Zn 90.3(4) . .
O21 N2 O23 126.5(8) . .
O21 N2 O22 120.0(8) . .
O23 N2 O22 113.3(7) . .
N2 O22 Zn 104.8(5) . .
N2 O23 Zn 91.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N21 2.136(6) .
Zn N11 2.147(5) .
Zn N17 2.148(5) 3_546
Zn O11 2.197(5) .
Zn O22 2.207(7) .
Zn O12 2.385(6) .
Zn O23 2.508(8) .
N11 C16 1.332(8) .
N11 C12 1.333(8) .
N17 C112 1.321(9) .
N17 C18 1.332(9) .
N17 Zn 2.148(5) 3_454
C12 C13 1.375(9) .
C13 C14 1.393(9) .
C14 C15 1.378(9) .
C14 C114 1.446(9) .
C15 C16 1.376(9) .
C18 C19 1.381(10) .
C19 C110 1.389(10) .
C110 C111 1.373(10) .
C110 C113 1.435(9) .
C111 C112 1.377(10) .
C113 C114 1.182(9) .
N21 C26 1.329(8) .
N21 C22 1.340(9) .
C22 C23 1.361(9) .
C23 C24 1.366(10) .
C24 C25 1.395(10) .
C24 C27 1.443(9) .
C25 C26 1.384(10) .
C27 C27 1.167(13) 7_656
N1 O13 1.194(7) .
N1 O12 1.225(7) .
N1 O11 1.255(7) .
N2 O21 1.165(8) .
N2 O23 1.186(7) .
N2 O22 1.247(7) .
