#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218201.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_7218201
loop_
_publ_author_name
'Klein, Y. Maximilian'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
'Crochet, Aurélien'
_publ_section_title
;
 Greasy tails switch 1D-coordination
 [{Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)}n]
 polymers to discrete
 [Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)2]
 complexes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9915
_journal_paper_doi               10.1039/C4CE01422G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C60 H62 N6 O10 Zn2'
_chemical_formula_sum            'C60 H62 N6 O10 Zn2'
_chemical_formula_weight         1157.94
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.804(2)
_cell_angle_beta                 102.546(2)
_cell_angle_gamma                91.431(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8959(6)
_cell_length_b                   11.2529(7)
_cell_length_c                   12.1372(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      3.99
_cell_volume                     1358.81(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21259
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.137
_diffrn_reflns_theta_min         3.987
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0438P)²+1.1094P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4568
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk52
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218201
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.938
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.60108(2) 0.56711(2) 0.60579(2) 0.01904(9) Uani 1 1 d . .
N1 N 0.73830(14) 0.66006(14) 0.75825(13) 0.0191(3) Uani 1 1 d . .
N2 N 1.12532(14) 0.89755(14) 1.07475(13) 0.0175(3) Uani 1 1 d . .
N3 N 1.60028(17) 0.9510(2) 1.14857(19) 0.0480(5) Uani 1 1 d . U
C1 C 0.70033(18) 0.7255(2) 0.85738(17) 0.0270(4) Uani 1 1 d . .
H1A H 0.6125 0.7198 0.8544 0.032 Uiso 1 1 calc R U
C2 C 0.78233(18) 0.80067(19) 0.96330(17) 0.0258(4) Uani 1 1 d . .
H2A H 0.7510 0.8446 1.0317 0.031 Uiso 1 1 calc R U
C3 C 0.91139(16) 0.81201(16) 0.96976(16) 0.0174(3) Uani 1 1 d . .
C4 C 0.95090(17) 0.74280(17) 0.86677(16) 0.0201(4) Uani 1 1 d . .
H4A H 1.0382 0.7469 0.8672 0.024 Uiso 1 1 calc R U
C5 C 0.86274(17) 0.66816(17) 0.76397(16) 0.0205(4) Uani 1 1 d . .
H5A H 0.8914 0.6209 0.6949 0.025 Uiso 1 1 calc R U
C6 C 1.00396(16) 0.89521(16) 1.08114(16) 0.0175(3) Uani 1 1 d . .
C7 C 0.96479(16) 0.96526(17) 1.18397(16) 0.0185(4) Uani 1 1 d . .
H7A H 0.8777 0.9608 1.1842 0.022 Uiso 1 1 calc R U
C8 C 1.05419(17) 1.04198(17) 1.28664(16) 0.0183(4) Uani 1 1 d . .
C9 C 1.18033(16) 1.04350(17) 1.27900(16) 0.0183(4) Uani 1 1 d . .
H9A H 1.2448 1.0941 1.3465 0.022 Uiso 1 1 calc R U
C10 C 1.21174(16) 0.97120(16) 1.17287(16) 0.0176(3) Uani 1 1 d . .
C11 C 1.5031(2) 0.8811(3) 1.0601(3) 0.0694(8) Uani 1 1 d . U
H11A H 1.5221 0.8226 0.9900 0.083 Uiso 1 1 calc R U
C12 C 1.3773(2) 0.8871(3) 1.0626(2) 0.0563(8) Uani 1 1 d . .
H12A H 1.3129 0.8360 0.9952 0.068 Uiso 1 1 calc R U
C13 C 1.34629(17) 0.96801(17) 1.16367(16) 0.0197(4) Uani 1 1 d . .
C14 C 1.44586(17) 1.04287(18) 1.25556(17) 0.0236(4) Uani 1 1 d . .
H14A H 1.4296 1.1024 1.3265 0.028 Uiso 1 1 calc R U
C15 C 1.56858(18) 1.03076(19) 1.24388(19) 0.0274(4) Uani 1 1 d . U
H15A H 1.6346 1.0832 1.3086 0.033 Uiso 1 1 calc R U
C16 C 1.01938(16) 1.11960(17) 1.39865(16) 0.0192(4) Uani 1 1 d . .
C17 C 1.09822(18) 1.22867(19) 1.47954(17) 0.0253(4) Uani 1 1 d . .
H17A H 1.1729 1.2534 1.4608 0.030 Uiso 1 1 calc R U
C18 C 1.06890(19) 1.3003(2) 1.58550(18) 0.0291(4) Uani 1 1 d . .
H18A H 1.1235 1.3739 1.6387 0.035 Uiso 1 1 calc R U
C19 C 0.96047(18) 1.26647(19) 1.61572(16) 0.0239(4) Uani 1 1 d . .
C20 C 0.87972(17) 1.16002(18) 1.53626(17) 0.0218(4) Uani 1 1 d . .
H20A H 0.8044 1.1367 1.5547 0.026 Uiso 1 1 calc R U
C21 C 0.91026(17) 1.08795(17) 1.42946(16) 0.0202(4) Uani 1 1 d . .
H21A H 0.8550 1.0150 1.3759 0.024 Uiso 1 1 calc R U
O1 O 0.94532(13) 1.34308(14) 1.72481(12) 0.0309(3) Uani 1 1 d . .
C22 C 0.83044(18) 1.32626(18) 1.75950(16) 0.0233(4) Uani 1 1 d . .
H22A H 0.8125 1.2369 1.7522 0.028 Uiso 1 1 calc R U
H22B H 0.7584 1.3489 1.7076 0.028 Uiso 1 1 calc R U
C23 C 0.85087(18) 1.41396(19) 1.88966(16) 0.0238(4) Uani 1 1 d . .
H23A H 0.8867 1.4989 1.8972 0.029 Uiso 1 1 calc R U
H23B H 0.9141 1.3811 1.9409 0.029 Uiso 1 1 calc R U
C24 C 0.7323(2) 1.4286(2) 1.93741(18) 0.0327(5) Uani 1 1 d . .
H24A H 0.6913 1.3435 1.9233 0.039 Uiso 1 1 calc R U
H24B H 0.6721 1.4705 1.8927 0.039 Uiso 1 1 calc R U
C25 C 0.7619(2) 1.5068(3) 2.07183(18) 0.0377(5) Uani 1 1 d . .
H25A H 0.8206 1.4634 2.1160 0.045 Uiso 1 1 calc R U
H25B H 0.8057 1.5906 2.0856 0.045 Uiso 1 1 calc R U
C26 C 0.6458(3) 1.5278(3) 2.1238(2) 0.0578(8) Uani 1 1 d . .
H26A H 0.5907 1.5779 2.0860 0.087 Uiso 1 1 calc R U
H26B H 0.6722 1.5735 2.2111 0.087 Uiso 1 1 calc R U
H26C H 0.5997 1.4455 2.1077 0.087 Uiso 1 1 calc R U
C30 C 0.52525(17) 0.68688(17) 0.42470(17) 0.0220(4) Uani 1 1 d . .
C31 C 0.5323(2) 0.7943(2) 0.3771(2) 0.0358(5) Uani 1 1 d . .
H31A H 0.4933 0.8660 0.4234 0.054 Uiso 1 1 calc R U
H31B H 0.4871 0.7652 0.2919 0.054 Uiso 1 1 calc R U
H31C H 0.6210 0.8213 0.3852 0.054 Uiso 1 1 calc R U
O30 O 0.59757(13) 0.70049(13) 0.52429(12) 0.0265(3) Uani 1 1 d . .
O31 O 0.44698(14) 0.59248(13) 0.36207(13) 0.0342(3) Uani 1 1 d . .
C40 C 0.33000(17) 0.60495(17) 0.60919(16) 0.0203(4) Uani 1 1 d . .
C41 C 0.23130(19) 0.66074(19) 0.67677(18) 0.0267(4) Uani 1 1 d . .
H41A H 0.2013 0.6002 0.7097 0.040 Uiso 1 1 calc R U
H41B H 0.1600 0.6780 0.6215 0.040 Uiso 1 1 calc R U
H41C H 0.2686 0.7401 0.7428 0.040 Uiso 1 1 calc R U
O40 O 0.44388(12) 0.63683(13) 0.66297(12) 0.0271(3) Uani 1 1 d . .
O41 O 0.29013(13) 0.52915(15) 0.50289(13) 0.0365(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O41 Zn1 N1 99.68(6) 2_666 .
O41 Zn1 O31 90.85(7) 2_666 2_666
N1 Zn1 O31 100.90(6) . 2_666
O41 Zn1 O30 88.07(6) 2_666 .
N1 Zn1 O30 98.59(6) . .
O31 Zn1 O30 160.38(6) 2_666 .
O41 Zn1 O40 160.48(6) 2_666 .
N1 Zn1 O40 99.80(6) . .
O31 Zn1 O40 86.80(6) 2_666 .
O30 Zn1 O40 87.71(6) . .
O41 Zn1 Zn1 82.09(4) 2_666 2_666
N1 Zn1 Zn1 177.72(5) . 2_666
O31 Zn1 Zn1 77.59(4) 2_666 2_666
O30 Zn1 Zn1 82.86(4) . 2_666
O40 Zn1 Zn1 78.47(4) . 2_666
C1 N1 C5 117.77(15) . .
C1 N1 Zn1 117.21(12) . .
C5 N1 Zn1 124.82(12) . .
C10 N2 C6 117.54(15) . .
C15 N3 C11 114.96(19) . .
N1 C1 C2 123.21(17) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.64(17) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C2 C3 C4 117.07(16) . .
C2 C3 C6 121.82(16) . .
C4 C3 C6 121.11(16) . .
C5 C4 C3 119.89(16) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 122.40(16) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
N2 C6 C7 123.15(16) . .
N2 C6 C3 115.56(15) . .
C7 C6 C3 121.30(15) . .
C6 C7 C8 119.69(16) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C7 C8 C9 116.66(16) . .
C7 C8 C16 122.63(16) . .
C9 C8 C16 120.70(16) . .
C10 C9 C8 120.18(16) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N2 C10 C9 122.78(16) . .
N2 C10 C13 115.98(15) . .
C9 C10 C13 121.20(16) . .
N3 C11 C12 125.1(2) . .
N3 C11 H11A 117.5 . .
C12 C11 H11A 117.5 . .
C13 C12 C11 119.1(2) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 116.50(18) . .
C12 C13 C10 120.69(17) . .
C14 C13 C10 122.80(17) . .
C15 C14 C13 119.93(18) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N3 C15 C14 124.34(19) . .
N3 C15 H15A 117.8 . .
C14 C15 H15A 117.8 . .
C21 C16 C17 117.39(16) . .
C21 C16 C8 122.42(16) . .
C17 C16 C8 120.18(16) . .
C18 C17 C16 120.99(17) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 120.93(18) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
O1 C19 C20 126.00(17) . .
O1 C19 C18 114.76(17) . .
C20 C19 C18 119.23(17) . .
C19 C20 C21 119.45(17) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C20 C21 C16 122.01(17) . .
C20 C21 H21A 119.0 . .
C16 C21 H21A 119.0 . .
C19 O1 C22 119.64(15) . .
O1 C22 C23 106.07(15) . .
O1 C22 H22A 110.5 . .
C23 C22 H22A 110.5 . .
O1 C22 H22B 110.5 . .
C23 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
C22 C23 C24 114.51(17) . .
C22 C23 H23A 108.6 . .
C24 C23 H23A 108.6 . .
C22 C23 H23B 108.6 . .
C24 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 111.68(18) . .
C23 C24 H24A 109.3 . .
C25 C24 H24A 109.3 . .
C23 C24 H24B 109.3 . .
C25 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
C26 C25 C24 113.92(19) . .
C26 C25 H25A 108.8 . .
C24 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
C24 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O31 C30 O30 125.28(18) . .
O31 C30 C31 117.55(17) . .
O30 C30 C31 117.17(17) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 O30 Zn1 123.29(12) . .
C30 O31 Zn1 130.90(13) . 2_666
O40 C40 O41 125.14(17) . .
O40 C40 C41 118.09(17) . .
O41 C40 C41 116.77(17) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 O40 Zn1 128.47(12) . .
C40 O41 Zn1 125.60(13) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O41 2.0232(14) 2_666
Zn1 N1 2.0401(15) .
Zn1 O31 2.0414(14) 2_666
Zn1 O30 2.0555(14) .
Zn1 O40 2.0606(13) .
Zn1 Zn1 2.9114(5) 2_666
N1 C1 1.339(2) .
N1 C5 1.342(2) .
N2 C10 1.340(2) .
N2 C6 1.342(2) .
N3 C15 1.322(3) .
N3 C11 1.336(3) .
C1 C2 1.376(3) .
C1 H1A 0.9500 .
C2 C3 1.391(3) .
C2 H2A 0.9500 .
C3 C4 1.395(2) .
C3 C6 1.491(2) .
C4 C5 1.383(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.394(3) .
C7 C8 1.396(2) .
C7 H7A 0.9500 .
C8 C9 1.398(2) .
C8 C16 1.480(2) .
C9 C10 1.390(3) .
C9 H9A 0.9500 .
C10 C13 1.495(2) .
C11 C12 1.381(3) .
C11 H11A 0.9500 .
C12 C13 1.373(3) .
C12 H12A 0.9500 .
C13 C14 1.387(3) .
C14 C15 1.380(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.394(3) .
C16 C17 1.405(3) .
C17 C18 1.376(3) .
C17 H17A 0.9500 .
C18 C19 1.391(3) .
C18 H18A 0.9500 .
C19 O1 1.361(2) .
C19 C20 1.391(3) .
C20 C21 1.392(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.432(2) .
C22 C23 1.516(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.518(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.525(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.521(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C30 O31 1.249(2) .
C30 O30 1.249(2) .
C30 C31 1.513(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O31 Zn1 2.0415(14) 2_666
C40 O40 1.250(2) .
C40 O41 1.254(2) .
C40 C41 1.514(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O41 Zn1 2.0233(14) 2_666
