#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:35:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180344 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201315.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_7201315
loop_
_publ_author_name
'Khanpour, Mojtaba'
'Morsali, Ali'
_publ_section_title
;
 Solid state crystal-to-crystal transformation from a monomeric
 structure to 1-D coordination polymers on anion exchange,
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2585
_journal_paper_doi               10.1039/b908362f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C28 H28 N14 Zn'
_chemical_formula_weight         626.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.414(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.618(4)
_cell_length_b                   13.076(4)
_cell_length_c                   8.739(3)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.37
_cell_volume                     1383.1(8)
_computing_cell_refinement       SMART
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'SAINT (1998)'
_computing_molecular_graphics    'SHELXTL (2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker smart 1000'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0312
_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)+(0.0362P)²+0.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2121
_reflns_number_total             2701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908362f.txt
_cod_data_source_block           a312
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1383.2(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.0000 0.01290(11) Uani 1 2 d S . .
C1 C 0.24521(16) 0.41067(15) 0.0726(2) 0.0147(4) Uani 1 1 d . . .
H1 H 0.2326 0.4261 -0.0373 0.018 Uiso 1 1 calc R . .
C2 C 0.34833(16) 0.37437(15) 0.1559(2) 0.0128(4) Uani 1 1 d . . .
C3 C 0.36528(17) 0.34903(16) 0.3163(2) 0.0165(5) Uani 1 1 d . . .
H3 H 0.4347 0.3234 0.3779 0.020 Uiso 1 1 calc R . .
C4 C 0.27938(17) 0.36176(16) 0.3845(2) 0.0181(5) Uani 1 1 d . . .
H4 H 0.2888 0.3441 0.4930 0.022 Uiso 1 1 calc R . .
C5 C 0.17975(17) 0.40053(16) 0.2924(2) 0.0162(5) Uani 1 1 d . . .
H5 H 0.1218 0.4098 0.3407 0.019 Uiso 1 1 calc R . .
C6 C 0.43808(17) 0.36465(15) 0.0764(2) 0.0149(4) Uani 1 1 d . . .
C7 C 0.41754(17) 0.40528(17) -0.0908(2) 0.0181(5) Uani 1 1 d . . .
H7A H 0.4858 0.4010 -0.1229 0.027 Uiso 1 1 calc R . .
H7B H 0.3936 0.4767 -0.0943 0.027 Uiso 1 1 calc R . .
H7C H 0.3599 0.3645 -0.1640 0.027 Uiso 1 1 calc R . .
C8 C 0.95736(17) 0.26782(16) -0.0586(2) 0.0162(4) Uani 1 1 d . . .
H8 H 1.0218 0.2749 -0.0935 0.019 Uiso 1 1 calc R . .
C9 C 0.90960(16) 0.17282(16) -0.0656(2) 0.0166(5) Uani 1 1 d . . .
H9 H 0.9413 0.1157 -0.1035 0.020 Uiso 1 1 calc R . .
C10 C 0.81449(17) 0.16108(16) -0.0167(2) 0.0162(4) Uani 1 1 d . . .
H10 H 0.7805 0.0960 -0.0204 0.019 Uiso 1 1 calc R . .
C11 C 0.77002(16) 0.24663(15) 0.0379(2) 0.0138(4) Uani 1 1 d . . .
C12 C 0.82515(16) 0.33908(16) 0.0434(2) 0.0144(4) Uani 1 1 d . . .
H12 H 0.7964 0.3972 0.0834 0.017 Uiso 1 1 calc R . .
C13 C 0.66877(16) 0.24017(16) 0.0930(2) 0.0146(4) Uani 1 1 d . . .
C14 C 0.63641(19) 0.13861(16) 0.1441(3) 0.0223(5) Uani 1 1 d . . .
H14A H 0.5838 0.1486 0.2065 0.034 Uiso 1 1 calc R . .
H14B H 0.7022 0.1035 0.2096 0.034 Uiso 1 1 calc R . .
H14C H 0.6020 0.0972 0.0497 0.034 Uiso 1 1 calc R . .
N1 N 0.16101(13) 0.42566(13) 0.13788(19) 0.0142(4) Uani 1 1 d . . .
N2 N 0.52761(14) 0.32202(13) 0.1588(2) 0.0164(4) Uani 1 1 d . . .
N3 N 0.61627(14) 0.32431(14) 0.0914(2) 0.0169(4) Uani 1 1 d . . .
N4 N 0.91663(13) 0.35143(13) -0.00441(19) 0.0142(4) Uani 1 1 d . . .
N5 N -0.02545(14) 0.53468(14) 0.22238(19) 0.0170(4) Uani 1 1 d . . .
N6 N -0.08927(14) 0.57465(14) 0.28025(19) 0.0184(4) Uani 1 1 d . . .
N7 N -0.14983(17) 0.6133(2) 0.3417(2) 0.0438(6) 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 0.0033 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'
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
_geom_angle_publ_flag
N5 Zn1 N5 180.0 3_565 . ?
N5 Zn1 N4 89.46(6) 3_565 1_455 ?
N5 Zn1 N4 90.54(6) . 1_455 ?
N5 Zn1 N4 90.54(6) 3_565 3_665 ?
N5 Zn1 N4 89.46(6) . 3_665 ?
N4 Zn1 N4 180.00(8) 1_455 3_665 ?
N5 Zn1 N1 92.91(6) 3_565 . ?
N5 Zn1 N1 87.09(6) . . ?
N4 Zn1 N1 89.02(6) 1_455 . ?
N4 Zn1 N1 90.98(6) 3_665 . ?
N5 Zn1 N1 87.09(6) 3_565 3_565 ?
N5 Zn1 N1 92.91(6) . 3_565 ?
N4 Zn1 N1 90.98(6) 1_455 3_565 ?
N4 Zn1 N1 89.02(6) 3_665 3_565 ?
N1 Zn1 N1 180.0 . 3_565 ?
N1 C1 C2 124.15(18) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.64(18) . . ?
C1 C2 C6 120.61(17) . . ?
C3 C2 C6 121.74(18) . . ?
C4 C3 C2 119.09(19) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.11(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.15(18) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C2 116.09(17) . . ?
N2 C6 C7 125.45(17) . . ?
C2 C6 C7 118.45(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 122.82(18) . . ?
N4 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 119.44(19) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 118.80(19) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 117.64(18) . . ?
C12 C11 C13 120.34(18) . . ?
C10 C11 C13 121.99(18) . . ?
N4 C12 C11 124.04(18) . . ?
N4 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13 C11 115.79(18) . . ?
N3 C13 C14 125.60(18) . . ?
C11 C13 C14 118.60(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 N1 C1 116.83(17) . . ?
C5 N1 Zn1 121.03(13) . . ?
C1 N1 Zn1 122.00(13) . . ?
C6 N2 N3 115.79(16) . . ?
C13 N3 N2 116.56(17) . . ?
C12 N4 C8 117.23(17) . . ?
C12 N4 Zn1 123.24(13) . 1_655 ?
C8 N4 Zn1 119.53(13) . 1_655 ?
N6 N5 Zn1 141.89(14) . . ?
N7 N6 N5 177.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.1067(17) 3_565 ?
Zn1 N5 2.1067(17) . ?
Zn1 N4 2.2045(17) 1_455 ?
Zn1 N4 2.2045(17) 3_665 ?
Zn1 N1 2.2674(17) . ?
Zn1 N1 2.2674(17) 3_565 ?
C1 N1 1.354(2) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 C6 1.492(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.283(3) . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.350(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C13 1.490(3) . ?
C12 N4 1.344(2) . ?
C12 H12 0.9500 . ?
C13 N3 1.282(3) . ?
C13 C14 1.494(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 N3 1.404(2) . ?
N4 Zn1 2.2045(17) 1_655 ?
N5 N6 1.187(2) . ?
N6 N7 1.166(2) . ?
