#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211751.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_7211751
loop_
_publ_author_name
'Gándara, Felipe'
'Medina, Manuela E.'
'Snejko, Natalia'
'Gutiérrez-Puebla, Enrique'
'Proserpio, Davide M.'
'Angeles Monge, M.'
_publ_section_title
;
 Ligand dependent topology changes in six zinc coordination polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              711
_journal_paper_doi               10.1039/b914147b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C27 H17 F6 N3 O4 Zn'
_chemical_formula_sum            'C27 H17 F6 N3 O4 Zn'
_chemical_formula_weight         626.81
_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                 117.7940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0527(8)
_cell_length_b                   14.4139(8)
_cell_length_c                   14.9697(8)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.16
_cell_volume                     2682.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19455
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+3.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                3738
_reflns_number_total             5335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914147b.txt
_cod_data_source_block           compound5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211751
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
O3 O 0.8864(2) 0.52392(18) 0.1545(3) 0.0664(9) Uani 1 1 d .
C17 C 0.8300(4) 0.5472(3) 0.1953(3) 0.0536(11) Uani 1 1 d .
C1 C 0.1497(3) 0.5027(3) 0.1935(3) 0.0489(10) Uani 1 1 d .
C2 C 0.2346(3) 0.4489(3) 0.1829(3) 0.0418(9) Uani 1 1 d .
C3 C 0.2782(3) 0.3691(3) 0.2397(3) 0.0527(11) Uani 1 1 d .
H3 H 0.2542 0.3494 0.2849 0.063 Uiso 1 1 calc R
C4 C 0.3566(3) 0.3186(3) 0.2301(3) 0.0544(11) Uani 1 1 d .
H4 H 0.3835 0.2647 0.2678 0.065 Uiso 1 1 calc R
C5 C 0.3956(3) 0.3473(3) 0.1649(3) 0.0465(10) Uani 1 1 d .
C6 C 0.3519(3) 0.4271(3) 0.1087(3) 0.0534(11) Uani 1 1 d .
H6 H 0.3767 0.4477 0.0644 0.064 Uiso 1 1 calc R
C7 C 0.2727(3) 0.4764(3) 0.1174(3) 0.0493(10) Uani 1 1 d .
H7 H 0.2444 0.5293 0.0783 0.059 Uiso 1 1 calc R
C8 C 0.4823(3) 0.2955(3) 0.1494(3) 0.0534(11) Uani 1 1 d .
C9 C 0.5412(4) 0.2220(4) 0.2311(6) 0.0798(17) Uani 1 1 d .
C10 C 0.4246(4) 0.2468(4) 0.0455(5) 0.0776(16) Uani 1 1 d .
C11 C 0.5704(3) 0.3637(3) 0.1553(3) 0.0475(10) Uani 1 1 d .
C12 C 0.6232(3) 0.3526(3) 0.0976(3) 0.0588(12) Uani 1 1 d .
H12 H 0.6037 0.3047 0.0507 0.071 Uiso 1 1 calc R
C13 C 0.7054(3) 0.4131(3) 0.1100(3) 0.0539(11) Uani 1 1 d .
H13 H 0.7402 0.4051 0.0708 0.065 Uiso 1 1 calc R
C14 C 0.7368(3) 0.4848(3) 0.1790(3) 0.0460(10) Uani 1 1 d .
C15 C 0.6830(3) 0.4966(3) 0.2353(3) 0.0549(11) Uani 1 1 d .
H15 H 0.7017 0.5452 0.2813 0.066 Uiso 1 1 calc R
C16 C 0.6014(3) 0.4364(3) 0.2233(3) 0.0542(11) Uani 1 1 d .
H16 H 0.5662 0.4450 0.2621 0.065 Uiso 1 1 calc R
C18 C -0.0879(3) 0.7234(3) 0.0154(3) 0.0533(11) Uani 1 1 d .
H18 H -0.1044 0.6647 -0.0138 0.064 Uiso 1 1 calc R
C19 C -0.1111(3) 0.7979(3) -0.0467(3) 0.0559(11) Uani 1 1 d .
H19 H -0.1433 0.7905 -0.1164 0.067 Uiso 1 1 calc R
C20 C -0.0856(3) 0.8844(3) -0.0037(3) 0.0578(11) Uani 1 1 d .
H20 H -0.0991 0.9369 -0.0439 0.069 Uiso 1 1 calc R
C21 C -0.0406(4) 0.8926(3) 0.0983(3) 0.0570(11) Uani 1 1 d .
H21 H -0.0226 0.9509 0.1284 0.068 Uiso 1 1 calc R
C22 C -0.0215(3) 0.8135(3) 0.1579(3) 0.0434(9) Uani 1 1 d .
C23 C 0.0693(3) 0.7675(3) 0.3423(3) 0.0417(9) Uani 1 1 d .
C24 C 0.1006(3) 0.8063(3) 0.4376(3) 0.0490(10) Uani 1 1 d .
H24 H 0.0825 0.8673 0.4432 0.059 Uiso 1 1 calc R
C25 C 0.1571(3) 0.7550(3) 0.5214(3) 0.0558(11) Uani 1 1 d .
H25 H 0.1784 0.7803 0.5851 0.067 Uiso 1 1 calc R
C26 C 0.1827(4) 0.6645(3) 0.5114(3) 0.0625(12) Uani 1 1 d .
H26 H 0.2232 0.6282 0.5680 0.075 Uiso 1 1 calc R
C27 C 0.1473(3) 0.6297(3) 0.4167(3) 0.0564(12) Uani 1 1 d .
H27 H 0.1636 0.5683 0.4103 0.068 Uiso 1 1 calc R
F1 F 0.5784(2) 0.2578(2) 0.3240(3) 0.0899(10) Uani 1 1 d .
F2 F 0.4788(2) 0.15000(19) 0.2260(3) 0.1066(11) Uani 1 1 d .
F3 F 0.6265(2) 0.1872(2) 0.2263(3) 0.1043(11) Uani 1 1 d .
F4 F 0.3374(2) 0.2015(2) 0.0363(3) 0.1110(12) Uani 1 1 d .
F5 F 0.4857(2) 0.1833(2) 0.0318(3) 0.1026(11) Uani 1 1 d .
F6 F 0.3925(2) 0.3061(3) -0.0301(2) 0.0942(10) Uani 1 1 d .
N1 N -0.0423(2) 0.7294(2) 0.1170(2) 0.0428(8) Uani 1 1 d .
N2 N 0.0898(2) 0.6789(2) 0.3313(2) 0.0415(8) Uani 1 1 d .
N3 N 0.0186(3) 0.8251(2) 0.2605(3) 0.0593(10) Uani 1 1 d .
H3A H 0.0100 0.8805 0.2768 0.071 Uiso 1 1 calc R
O1 O 0.1058(2) 0.5697(2) 0.1345(2) 0.0595(8) Uani 1 1 d .
O2 O 0.1229(2) 0.48061(19) 0.2593(2) 0.0620(8) Uani 1 1 d .
O4 O 0.8464(3) 0.6174(3) 0.2461(3) 0.1155(16) Uani 1 1 d .
Zn1 Zn 0.00873(4) 0.60986(3) 0.19758(3) 0.04365(15) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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
C17 O3 Zn1 109.1(3) . 1_655
O4 C17 O3 123.3(4) . .
O4 C17 C14 119.3(4) . .
O3 C17 C14 117.4(4) . .
O2 C1 O1 121.3(4) . .
O2 C1 C2 120.0(4) . .
O1 C1 C2 118.6(4) . .
O2 C1 Zn1 67.1(2) . .
O1 C1 Zn1 54.3(2) . .
C2 C1 Zn1 172.7(3) . .
C7 C2 C3 117.8(4) . .
C7 C2 C1 121.4(4) . .
C3 C2 C1 120.7(4) . .
C4 C3 C2 121.1(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 120.8(4) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 117.7(4) . .
C4 C5 C8 124.3(4) . .
C6 C5 C8 117.9(4) . .
C7 C6 C5 121.3(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C2 C7 C6 121.2(4) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C5 C8 C9 112.7(4) . .
C5 C8 C10 107.0(3) . .
C9 C8 C10 108.8(4) . .
C5 C8 C11 110.6(3) . .
C9 C8 C11 105.8(3) . .
C10 C8 C11 112.0(4) . .
F3 C9 F2 106.6(4) . .
F3 C9 F1 106.0(5) . .
F2 C9 F1 106.6(5) . .
F3 C9 C8 112.5(5) . .
F2 C9 C8 113.2(4) . .
F1 C9 C8 111.5(4) . .
F6 C10 F5 107.4(5) . .
F6 C10 F4 107.3(5) . .
F5 C10 F4 105.9(4) . .
F6 C10 C8 112.2(4) . .
F5 C10 C8 113.1(5) . .
F4 C10 C8 110.5(4) . .
C16 C11 C12 118.1(4) . .
C16 C11 C8 119.4(4) . .
C12 C11 C8 122.5(4) . .
C11 C12 C13 119.9(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 121.7(4) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 118.3(4) . .
C13 C14 C17 121.1(4) . .
C15 C14 C17 120.5(4) . .
C14 C15 C16 120.1(4) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 121.9(4) . .
C15 C16 H16 119.0 . .
C11 C16 H16 119.0 . .
N1 C18 C19 123.8(4) . .
N1 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C19 C20 118.1(4) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C21 C20 C19 119.3(4) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C22 119.8(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
N1 C22 N3 120.8(3) . .
N1 C22 C21 121.1(4) . .
N3 C22 C21 118.1(4) . .
N2 C23 N3 121.4(3) . .
N2 C23 C24 121.6(4) . .
N3 C23 C24 117.0(3) . .
C25 C24 C23 119.9(4) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 119.2(4) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 118.3(4) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
N2 C27 C26 124.0(4) . .
N2 C27 H27 118.0 . .
C26 C27 H27 118.0 . .
C22 N1 C18 117.7(3) . .
C22 N1 Zn1 124.0(3) . .
C18 N1 Zn1 117.7(3) . .
C23 N2 C27 117.0(3) . .
C23 N2 Zn1 122.2(3) . .
C27 N2 Zn1 119.1(3) . .
C23 N3 C22 134.0(3) . .
C23 N3 H3A 113.0 . .
C22 N3 H3A 113.0 . .
C1 O1 Zn1 96.1(3) . .
C1 O2 Zn1 83.6(2) . .
O3 Zn1 N1 109.07(13) 1_455 .
O3 Zn1 N2 129.13(13) 1_455 .
N1 Zn1 N2 92.86(12) . .
O3 Zn1 O1 109.59(12) 1_455 .
N1 Zn1 O1 95.24(12) . .
N2 Zn1 O1 113.45(12) . .
O3 Zn1 O2 87.82(11) 1_455 .
N1 Zn1 O2 153.24(11) . .
N2 Zn1 O2 91.98(11) . .
O1 Zn1 O2 58.86(10) . .
O3 Zn1 C1 100.46(12) 1_455 .
N1 Zn1 C1 124.43(14) . .
N2 Zn1 C1 103.63(13) . .
O1 Zn1 C1 29.58(12) . .
O2 Zn1 C1 29.30(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C17 1.250(5) .
O3 Zn1 1.968(3) 1_655
C17 O4 1.222(5) .
C17 C14 1.512(5) .
C1 O2 1.248(5) .
C1 O1 1.258(5) .
C1 C2 1.493(5) .
C1 Zn1 2.535(4) .
C2 C7 1.377(5) .
C2 C3 1.390(5) .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.387(5) .
C4 H4 0.9300 .
C5 C6 1.388(5) .
C5 C8 1.535(5) .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.536(7) .
C8 C10 1.547(7) .
C8 C11 1.551(5) .
C9 F3 1.331(5) .
C9 F2 1.338(5) .
C9 F1 1.340(6) .
C10 F6 1.319(6) .
C10 F5 1.334(5) .
C10 F4 1.338(5) .
C11 C16 1.383(5) .
C11 C12 1.386(5) .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C15 1.381(5) .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 N1 1.350(5) .
C18 C19 1.356(5) .
C18 H18 0.9300 .
C19 C20 1.373(6) .
C19 H19 0.9300 .
C20 C21 1.358(6) .
C20 H20 0.9300 .
C21 C22 1.394(5) .
C21 H21 0.9300 .
C22 N1 1.328(5) .
C22 N3 1.378(5) .
C23 N2 1.336(4) .
C23 N3 1.372(5) .
C23 C24 1.398(5) .
C24 C25 1.350(5) .
C24 H24 0.9300 .
C25 C26 1.380(6) .
C25 H25 0.9300 .
C26 C27 1.360(6) .
C26 H26 0.9300 .
C27 N2 1.351(5) .
C27 H27 0.9300 .
N1 Zn1 2.033(3) .
N2 Zn1 2.042(3) .
N3 H3A 0.8600 .
O1 Zn1 2.071(3) .
O2 Zn1 2.349(3) .
Zn1 O3 1.968(3) 1_455
