#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206754.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_7206754
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Zinc(ii) coordination polymers, metallohexacycles and
 metallocapsules---do we understand self-assembly in metallosupramolecular
 chemistry: algorithms or serendipity?
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6864
_journal_paper_doi               10.1039/c1ce05884c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H13 Cl3 N4 Zn'
_chemical_formula_sum            'C20 H13 Cl3 N4 Zn'
_chemical_formula_weight         481.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.353(3)
_cell_length_b                   10.3148(16)
_cell_length_c                   20.974(4)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      4.95
_cell_volume                     3754.2(11)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77342
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0341
_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)+(0.0286P)²+4.7705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4931
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05884c.txt
_cod_data_source_block           gq270
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3754.1(11)
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7206754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Zn1 Zn 0.086011(12) 0.36089(2) 0.328749(10) 0.01955(7) Uani 1 1 d .
Cl1 Cl 0.10929(3) 0.15150(5) 0.31715(3) 0.03245(12) Uani 1 1 d .
Cl2 Cl -0.03592(3) 0.42347(5) 0.33730(3) 0.02878(11) Uani 1 1 d .
Cl3 Cl 0.49967(3) 0.82476(6) -0.02757(2) 0.03385(12) Uani 1 1 d .
N1 N 0.13660(9) 0.44699(15) 0.25066(7) 0.0204(3) Uani 1 1 d .
N2 N 0.22715(9) 0.75233(15) 0.07961(7) 0.0202(3) Uani 1 1 d .
N3 N 0.14371(9) 1.04821(17) -0.09831(8) 0.0242(3) Uani 1 1 d .
N4 N 0.63240(10) 0.81927(18) 0.12413(10) 0.0334(4) Uani 1 1 d .
C1 C 0.21037(11) 0.41697(17) 0.23652(9) 0.0213(3) Uani 1 1 d .
H1A H 0.2329 0.3434 0.2564 0.026 Uiso 1 1 calc R
C2 C 0.25459(11) 0.48813(18) 0.19458(9) 0.0210(3) Uani 1 1 d .
H2A H 0.3068 0.4653 0.1867 0.025 Uiso 1 1 calc R
C3 C 0.22124(10) 0.59445(17) 0.16383(8) 0.0188(3) Uani 1 1 d .
C4 C 0.14333(11) 0.61984(18) 0.17478(9) 0.0230(4) Uani 1 1 d .
H4A H 0.1178 0.6872 0.1522 0.028 Uiso 1 1 calc R
C5 C 0.10371(11) 0.54561(18) 0.21893(9) 0.0227(3) Uani 1 1 d .
H5A H 0.0511 0.5652 0.2271 0.027 Uiso 1 1 calc R
C6 C 0.26707(10) 0.68149(17) 0.12213(8) 0.0188(3) Uani 1 1 d .
C7 C 0.34665(10) 0.69149(17) 0.12966(9) 0.0203(3) Uani 1 1 d .
H7A H 0.3727 0.6385 0.1598 0.024 Uiso 1 1 calc R
C8 C 0.38774(10) 0.78000(17) 0.09252(8) 0.0195(3) Uani 1 1 d .
C9 C 0.34622(11) 0.85469(18) 0.04973(9) 0.0219(3) Uani 1 1 d .
H9A H 0.3716 0.9180 0.0244 0.026 Uiso 1 1 calc R
C10 C 0.26702(10) 0.83652(17) 0.04403(8) 0.0195(3) Uani 1 1 d .
C11 C 0.10983(11) 1.01702(19) -0.04276(9) 0.0253(4) Uani 1 1 d .
H11A H 0.0578 1.0426 -0.0361 0.030 Uiso 1 1 calc R
C12 C 0.14694(11) 0.94967(19) 0.00510(9) 0.0235(4) Uani 1 1 d .
H12A H 0.1209 0.9296 0.0437 0.028 Uiso 1 1 calc R
C13 C 0.22324(10) 0.91152(18) -0.00416(8) 0.0203(3) Uani 1 1 d .
C14 C 0.25792(11) 0.9422(2) -0.06166(9) 0.0283(4) Uani 1 1 d .
H14A H 0.3096 0.9168 -0.0698 0.034 Uiso 1 1 calc R
C15 C 0.21704(11) 1.0098(2) -0.10691(10) 0.0307(4) Uani 1 1 d .
H15A H 0.2417 1.0304 -0.1461 0.037 Uiso 1 1 calc R
C16 C 0.58241(12) 0.7999(2) 0.17140(11) 0.0311(4) Uani 1 1 d .
H16A H 0.6016 0.7963 0.2138 0.037 Uiso 1 1 calc R
C17 C 0.50387(11) 0.7847(2) 0.16205(10) 0.0257(4) Uani 1 1 d .
H17A H 0.4713 0.7676 0.1975 0.031 Uiso 1 1 calc R
C18 C 0.47233(10) 0.79431(17) 0.10118(9) 0.0208(3) Uani 1 1 d .
C19 C 0.52539(11) 0.81594(18) 0.05208(10) 0.0241(4) Uani 1 1 d .
C20 C 0.60351(12) 0.8261(2) 0.06585(12) 0.0302(4) Uani 1 1 d .
H20A H 0.6382 0.8387 0.0314 0.036 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
N3 Zn1 N1 100.82(7) 7_576 .
N3 Zn1 Cl1 116.02(5) 7_576 .
N1 Zn1 Cl1 104.83(5) . .
N3 Zn1 Cl2 105.76(5) 7_576 .
N1 Zn1 Cl2 110.19(5) . .
Cl1 Zn1 Cl2 117.86(2) . .
C5 N1 C1 117.89(16) . .
C5 N1 Zn1 122.66(13) . .
C1 N1 Zn1 118.68(12) . .
C10 N2 C6 117.14(16) . .
C11 N3 C15 117.37(17) . .
C11 N3 Zn1 122.79(13) . 7_575
C15 N3 Zn1 119.70(13) . 7_575
C20 N4 C16 116.66(18) . .
N1 C1 C2 123.07(17) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 118.80(17) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 118.18(16) . .
C4 C3 C6 120.14(16) . .
C2 C3 C6 121.65(16) . .
C5 C4 C3 119.15(17) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N1 C5 C4 122.65(17) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
N2 C6 C7 123.04(16) . .
N2 C6 C3 116.32(15) . .
C7 C6 C3 120.58(16) . .
C6 C7 C8 119.42(16) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C9 C8 C7 117.37(17) . .
C9 C8 C18 122.53(16) . .
C7 C8 C18 120.07(16) . .
C8 C9 C10 119.62(17) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 123.37(17) . .
N2 C10 C13 117.01(16) . .
C9 C10 C13 119.61(16) . .
N3 C11 C12 123.16(18) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C13 118.92(17) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C14 C13 C12 117.99(17) . .
C14 C13 C10 119.38(17) . .
C12 C13 C10 122.60(16) . .
C15 C14 C13 119.55(18) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
N3 C15 C14 123.01(18) . .
N3 C15 H15A 118.5 . .
C14 C15 H15A 118.5 . .
N4 C16 C17 123.5(2) . .
N4 C16 H16A 118.3 . .
C17 C16 H16A 118.3 . .
C16 C17 C18 120.55(19) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C17 C18 C19 115.30(17) . .
C17 C18 C8 119.55(16) . .
C19 C18 C8 125.15(17) . .
C20 C19 C18 120.06(19) . .
C20 C19 Cl3 116.60(16) . .
C18 C19 Cl3 123.29(15) . .
N4 C20 C19 123.9(2) . .
N4 C20 H20A 118.1 . .
C19 C20 H20A 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.0547(16) 7_576
Zn1 N1 2.0596(16) .
Zn1 Cl1 2.2107(6) .
Zn1 Cl2 2.2193(6) .
Cl3 C19 1.731(2) .
N1 C5 1.343(2) .
N1 C1 1.350(2) .
N2 C10 1.338(2) .
N2 C6 1.345(2) .
N3 C11 1.344(2) .
N3 C15 1.345(3) .
N3 Zn1 2.0547(16) 7_575
N4 C20 1.323(3) .
N4 C16 1.332(3) .
C1 C2 1.379(3) .
C1 H1A 0.9500 .
C2 C3 1.398(2) .
C2 H2A 0.9500 .
C3 C4 1.396(3) .
C3 C6 1.484(2) .
C4 C5 1.384(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.394(2) .
C7 C8 1.396(2) .
C7 H7A 0.9500 .
C8 C9 1.385(3) .
C8 C18 1.486(2) .
C9 C10 1.392(3) .
C9 H9A 0.9500 .
C10 C13 1.482(2) .
C11 C12 1.380(3) .
C11 H11A 0.9500 .
C12 C13 1.395(3) .
C12 H12A 0.9500 .
C13 C14 1.384(3) .
C14 C15 1.375(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.386(3) .
C16 H16A 0.9500 .
C17 C18 1.393(3) .
C17 H17A 0.9500 .
C18 C19 1.399(3) .
C19 C20 1.390(3) .
C20 H20A 0.9500 .
