#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/75/7117571.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_7117571
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            'C30 H28 Cl2 N4 Zn'
_chemical_formula_weight         580.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7556(10)
_cell_length_b                   22.5021(14)
_cell_length_c                   10.5208(7)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    399(2)
_cell_measurement_theta_max      122.014
_cell_measurement_theta_min      9.279
_cell_volume                     3493.2(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1990)'
_diffrn_ambient_temperature      399(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Microfocus source Incoatec'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11566
_diffrn_reflns_theta_full        66.11
_diffrn_reflns_theta_max         66.11
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1020
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3057
_refine_ls_wR_factor_ref         0.3315
_reflns_number_gt                1849
_reflns_number_total             3008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02372f2.cif
_cod_data_source_block           400k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7117571
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.81394(8) 0.2500 1.2500 0.0799(5) Uani 1 2 d S
Cl2 Cl 0.89049(14) 0.32950(9) 1.1952(2) 0.1164(8) Uani 1 1 d .
N1 N 0.7224(3) 0.2258(2) 1.1102(5) 0.0747(13) Uani 1 1 d .
C3 C 0.5959(4) 0.1914(3) 0.9311(6) 0.0846(17) Uani 1 1 d .
H3 H 0.5535 0.1802 0.8702 0.102 Uiso 1 1 calc R
C1 C 0.7059(4) 0.1687(2) 1.0877(6) 0.0739(15) Uani 1 1 d .
H1 H 0.7380 0.1406 1.1342 0.089 Uiso 1 1 calc R
C9 C 0.6123(4) -0.0400(3) 0.9444(7) 0.0806(17) Uani 1 1 d .
C6 C 0.6314(4) 0.0833(3) 0.9806(7) 0.0775(16) Uani 1 1 d .
C2 C 0.6432(4) 0.1486(3) 0.9985(6) 0.0762(15) Uani 1 1 d .
C8 C 0.6152(5) -0.0005(4) 0.8407(8) 0.106(2) Uani 1 1 d .
H8 H 0.6118 -0.0159 0.7588 0.128 Uiso 1 1 calc R
C5 C 0.6757(5) 0.2673(3) 1.0431(7) 0.0866(19) Uani 1 1 d .
H5 H 0.6872 0.3074 1.0571 0.104 Uiso 1 1 calc R
C10 C 0.6181(5) -0.0166(3) 1.0646(7) 0.0903(19) Uani 1 1 d .
H10 H 0.6156 -0.0414 1.1353 0.108 Uiso 1 1 calc R
C11 C 0.6281(4) 0.0468(3) 1.0803(6) 0.0832(17) Uani 1 1 d .
H11 H 0.6323 0.0625 1.1619 0.100 Uiso 1 1 calc R
C7 C 0.6230(5) 0.0608(3) 0.8566(7) 0.099(2) Uani 1 1 d .
H7 H 0.6226 0.0862 0.7868 0.119 Uiso 1 1 calc R
C4 C 0.6122(6) 0.2510(3) 0.9552(9) 0.098(2) Uani 1 1 d .
H4 H 0.5798 0.2799 0.9114 0.117 Uiso 1 1 calc R
N2 N 0.6021(4) -0.1280(2) 0.8194(6) 0.0944(17) Uani 1 1 d .
C12 C 0.6051(4) -0.1022(3) 0.9271(7) 0.0857(18) Uani 1 1 d .
H12 H 0.6025 -0.1259 0.9994 0.103 Uiso 1 1 calc R
C14 C 0.6832(5) -0.2148(4) 0.7517(8) 0.110(3) Uani 1 1 d .
H14A H 0.7366 -0.2006 0.7961 0.132 Uiso 1 1 calc R
H14B H 0.6845 -0.1993 0.6657 0.132 Uiso 1 1 calc R
C15 C 0.5168(5) -0.2154(3) 0.7520(6) 0.0870(19) Uani 1 1 d .
H15A H 0.5153 -0.1999 0.6660 0.104 Uiso 1 1 calc R
H15B H 0.4632 -0.2015 0.7962 0.104 Uiso 1 1 calc R
C16 C 0.5995(4) -0.1936(3) 0.8184(7) 0.0865(18) Uani 1 1 d .
H16 H 0.5996 -0.2083 0.9061 0.104 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 0.0181 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 98.5(3) 4_557 .
N1 Zn1 Cl2 111.35(16) 4_557 4_557
N1 Zn1 Cl2 107.97(15) . 4_557
N1 Zn1 Cl2 107.97(15) 4_557 .
N1 Zn1 Cl2 111.35(16) . .
Cl2 Zn1 Cl2 117.98(13) 4_557 .
C1 N1 C5 118.6(5) . .
C1 N1 Zn1 120.0(4) . .
C5 N1 Zn1 121.3(4) . .
C4 C3 C2 119.4(6) . .
N1 C1 C2 123.8(6) . .
C10 C9 C8 118.1(6) . .
C10 C9 C12 120.1(7) . .
C8 C9 C12 121.7(6) . .
C11 C6 C7 120.3(6) . .
C11 C6 C2 120.8(6) . .
C7 C6 C2 118.9(6) . .
C3 C2 C1 117.0(6) . .
C3 C2 C6 124.1(6) . .
C1 C2 C6 118.9(6) . .
C7 C8 C9 122.3(7) . .
N1 C5 C4 121.0(6) . .
C9 C10 C11 119.3(7) . .
C6 C11 C10 121.5(6) . .
C8 C7 C6 118.4(7) . .
C5 C4 C3 120.2(7) . .
C12 N2 C16 117.5(6) . .
N2 C12 C9 124.6(7) . .
C16 C14 C14 109.2(6) . 4_546
C16 C15 C15 110.0(5) . 4_546
N2 C16 C15 110.7(6) . .
N2 C16 C14 107.5(6) . .
C15 C16 C14 110.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.070(5) 4_557
Zn1 N1 2.070(5) .
Zn1 Cl2 2.193(2) 4_557
Zn1 Cl2 2.193(2) .
N1 C1 1.329(6) .
N1 C5 1.357(9) .
C3 C4 1.385(8) .
C3 C2 1.386(9) .
C1 C2 1.393(8) .
C9 C10 1.373(9) .
C9 C8 1.406(10) .
C9 C12 1.417(8) .
C6 C11 1.334(9) .
C6 C7 1.405(9) .
C6 C2 1.491(8) .
C8 C7 1.395(10) .
C5 C4 1.367(11) .
C10 C11 1.443(8) .
N2 C12 1.274(8) .
N2 C16 1.477(8) .
C14 C16 1.498(9) .
C14 C14 1.584(16) 4_546
C15 C16 1.490(8) .
C15 C15 1.556(13) 4_546
