#------------------------------------------------------------------------------
#$Date: 2015-08-06 13:27:16 +0300 (Thu, 06 Aug 2015) $
#$Revision: 152971 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/75/7117573.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_7117573
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Bonafede, Simone'
'Tushi, Dorearta'
'Cametti, Massimo'
_publ_section_title
;
 Multiple single-crystal-to-single-crystal guest exchange in a dynamic 1D
 coordination polymer.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12357
_journal_page_last               12360
_journal_paper_doi               10.1039/c5cc02372f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C62 H60 Cl8 N8 Zn2'
_chemical_formula_weight         1331.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6639(9)
_cell_length_b                   22.7525(14)
_cell_length_c                   9.8535(6)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      129.499
_cell_measurement_theta_min      9.527
_cell_volume                     3287.5(3)
_computing_cell_refinement       'Bruker APEX2 Software Suite'
_computing_data_collection       'Bruker APEX2 Software Suite'
_computing_data_reduction        'Bruker APEX2 Software Suite'
_computing_molecular_graphics    'Bruker APEX2 Software Suite'
_computing_publication_material  'Bruker APEX2 Software Suite'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-1997 (Sheldrick, 1990'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_laue_measured_fraction_full 0.956
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32887
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         4.891
_diffrn_source                   'Microphocus source Incoatec'
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          1.446
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1179P)²+10.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             2848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc02372f2.cif
_cod_data_source_block           1_DCM
_cod_database_code               7117573
_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   0.364
_shelx_estimated_absorpt_t_max   0.786
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67693(4) 0.2500 1.2500 0.0217(3) Uani 1 2 d S T P . .
Cl2 Cl 0.60187(6) 0.17067(4) 1.18161(9) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.76892(18) 0.27566(13) 1.1038(3) 0.0217(6) Uani 1 1 d . . . . .
C3 C 0.9020(2) 0.31083(17) 0.9218(4) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.9474 0.3225 0.8585 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7865(2) 0.33306(15) 1.0838(4) 0.0211(7) Uani 1 1 d . . . . .
H5 H 0.7524 0.3612 1.1337 0.025 Uiso 1 1 calc R U . . .
C1 C 0.8174(2) 0.23567(16) 1.0344(4) 0.0237(7) Uani 1 1 d . . . . .
H1 H 0.8052 0.1951 1.0480 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8529(2) 0.35316(15) 0.9929(3) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.8848(3) 0.25200(16) 0.9434(4) 0.0254(8) Uani 1 1 d . . . . .
H2 H 0.9188 0.2229 0.8962 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9021(2) 0.60247(16) 0.9308(4) 0.0240(8) Uani 1 1 d . . . . .
H12 H 0.9043 0.6255 1.0112 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8919(2) 0.53814(16) 0.9447(4) 0.0245(8) Uani 1 1 d . . . . .
C8 C 0.8922(3) 0.5013(2) 0.8335(4) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.9002 0.5175 0.7454 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8676(2) 0.41701(16) 0.9765(4) 0.0227(7) Uani 1 1 d . . . . .
C10 C 0.8795(3) 0.51442(16) 1.0725(4) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.8797 0.5394 1.1498 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8668(3) 0.45418(16) 1.0887(4) 0.0269(8) Uani 1 1 d . . . . .
H11 H 0.8575 0.4384 1.1769 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8809(3) 0.44121(19) 0.8484(4) 0.0381(10) Uani 1 1 d . . . . .
H7 H 0.8824 0.4164 0.7708 0.046 Uiso 1 1 calc R U . . .
N2 N 0.9082(2) 0.62862(14) 0.8182(3) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.8258(2) 0.71635(19) 0.7508(4) 0.0287(9) Uani 1 1 d . . . . .
H15A H 0.7705 0.7020 0.7981 0.034 Uiso 1 1 calc R U . . .
H15B H 0.8241 0.7014 0.6564 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9950(2) 0.71639(16) 0.7493(3) 0.0235(8) Uani 1 1 d . . . . .
H16A H 0.9955 0.7022 0.6543 0.028 Uiso 1 1 calc R U . . .
H16B H 1.0506 0.7016 0.7948 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9105(2) 0.69285(16) 0.8222(4) 0.0239(8) Uani 1 1 d . . . . .
H14 H 0.9108 0.7064 0.9188 0.029 Uiso 1 1 calc R U . . .
Cl2S Cl 0.9171(5) 0.0738(3) 0.0208(5) 0.0474(14) Uani 0.2031(16) 1 d D U P A 1
Cl1S Cl 0.7139(15) 0.0537(10) 0.038(3) 0.170(9) Uani 0.2031(16) 1 d D U P A 1
C1S C 0.8276(13) 0.0232(11) 0.036(3) 0.081(5) Uani 0.2031(16) 1 d D U P A 1
H1SA H 0.8365 0.0007 0.1209 0.097 Uiso 0.2031(16) 1 calc R U P A 1
H1SB H 0.8318 -0.0050 -0.0403 0.097 Uiso 0.2031(16) 1 calc R U P A 1
Cl2T Cl 0.8490(14) 0.0797(6) 0.0257(9) 0.124(6) Uani 0.1839(15) 1 d D U P B 2
Cl1T Cl 1.0125(15) 0.0245(9) -0.0183(14) 0.175(8) Uani 0.1839(15) 1 d D U P B 2
C1T C 0.895(2) 0.0099(11) 0.035(3) 0.081(5) Uani 0.1839(15) 1 d D U P B 2
H1TA H 0.8635 -0.0176 -0.0270 0.097 Uiso 0.1839(15) 1 calc R U P B 2
H1TB H 0.8922 -0.0058 0.1290 0.097 Uiso 0.1839(15) 1 calc R U P B 2
Cl2Q Cl 0.8348(7) -0.0374(4) 0.0499(9) 0.032(2) Uani 0.1130(15) 1 d D U P C 3
Cl1Q Cl 0.7276(6) 0.0726(4) 0.0642(9) 0.0239(18) Uani 0.1130(15) 1 d D U P C 3
C1Q C 0.822(3) 0.0334(15) -0.012(4) 0.081(5) Uani 0.1130(15) 1 d D U P C 3
H1Q1 H 0.8119 0.0315 -0.1113 0.097 Uiso 0.1130(15) 1 calc R U P C 3
H1Q2 H 0.8785 0.0556 0.0044 0.097 Uiso 0.1130(15) 1 calc R U P C 3
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'
Cl Cl 0.3639 0.7018 '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
N1 Zn1 N1 98.08(15) 4_557 .
N1 Zn1 Cl2 107.88(9) 4_557 .
N1 Zn1 Cl2 110.09(9) . .
N1 Zn1 Cl2 110.08(9) 4_557 4_557
N1 Zn1 Cl2 107.88(9) . 4_557
Cl2 Zn1 Cl2 120.52(6) . 4_557
C5 N1 C1 118.8(3) . .
C5 N1 Zn1 120.2(2) . .
C1 N1 Zn1 120.8(2) . .
C2 C3 C4 119.9(3) . .
N1 C5 C4 123.0(3) . .
N1 C1 C2 121.8(3) . .
C3 C4 C5 117.1(3) . .
C3 C4 C6 123.4(3) . .
C5 C4 C6 119.5(3) . .
C1 C2 C3 119.4(3) . .
N2 C12 C9 123.7(3) . .
C8 C9 C10 119.2(4) . .
C8 C9 C12 121.8(3) . .
C10 C9 C12 119.0(3) . .
C7 C8 C9 121.0(4) . .
C11 C6 C7 118.8(3) . .
C11 C6 C4 120.6(3) . .
C7 C6 C4 120.6(3) . .
C9 C10 C11 120.4(4) . .
C6 C11 C10 120.4(3) . .
C8 C7 C6 120.2(4) . .
C12 N2 C14 116.7(3) . .
C14 C15 C15 110.8(3) . 4_566
C14 C16 C16 110.2(3) . 4_566
N2 C14 C15 108.6(3) . .
N2 C14 C16 110.8(3) . .
C15 C14 C16 108.7(3) . .
C1S Cl1S C1S 86.6(13) . 2_655
Cl2S C1S Cl1S 116.1(17) . .
Cl1T Cl1T C1T 80.7(18) 5_755 5_755
Cl1T Cl1T C1T 58.0(19) 5_755 .
C1T Cl1T C1T 138.7(16) 5_755 .
Cl2T C1T Cl1T 100.5(16) . .
Cl1Q Cl2Q C1Q 124.4(19) 2_655 .
Cl2Q Cl1Q C1Q 101.5(19) 2_655 .
Cl2Q C1Q Cl1Q 113.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.058(3) 4_557
Zn1 N1 2.058(3) .
Zn1 Cl2 2.2188(9) .
Zn1 Cl2 2.2189(9) 4_557
N1 C5 1.346(5) .
N1 C1 1.343(5) .
C3 C2 1.379(5) .
C3 C4 1.392(5) .
C5 C4 1.400(5) .
C1 C2 1.384(5) .
C4 C6 1.477(5) .
C12 N2 1.262(5) .
C12 C9 1.478(5) .
C9 C8 1.379(6) .
C9 C10 1.382(6) .
C8 C7 1.386(6) .
C6 C11 1.392(5) .
C6 C7 1.391(6) .
C10 C11 1.392(5) .
N2 C14 1.462(5) .
C15 C14 1.525(5) .
C15 C15 1.531(9) 4_566
C16 C14 1.530(5) .
C16 C16 1.530(7) 4_566
Cl2S C1S 1.753(17) .
Cl1S C1S 1.805(16) .
Cl1S C1S 1.85(3) 2_655
Cl2T C1T 1.73(2) .
Cl1T Cl1T 1.23(4) 5_755
Cl1T C1T 1.58(4) 5_755
Cl1T C1T 1.84(2) .
Cl2Q Cl1Q 1.225(16) 2_655
Cl2Q C1Q 1.73(2) .
Cl1Q Cl2Q 1.225(16) 2_655
Cl1Q C1Q 1.81(2) .
