#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219155.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_7219155
loop_
_publ_author_name
'Yang, Yan-Yan'
'Lin, Zu-Jin'
'Liu, Tao-Tao'
'Liang, Jun'
'Cao, Rong'
_publ_section_title
;
 Synthesis, structures and physical properties of mixed-ligand
 coordination polymers based on a V-shaped dicarboxylic ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1381
_journal_paper_doi               10.1039/C4CE02163K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C28.5 H19.5 F6 N2.5 O4.5 Zn'
_chemical_formula_weight         648.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-22 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4565(4)
_cell_length_b                   38.2307(8)
_cell_length_c                   10.0080(2)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9140
_cell_measurement_theta_min      3.4380
_cell_volume                     5204.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10556
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.9040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0389
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3529
_reflns_number_total             5085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02163k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219152--7219155.cif.'
_cod_original_formula_sum        'C28.50 H19.50 F6 N2.50 O4.50 Zn'
_cod_database_code               7219155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.87170(3) 0.171143(11) 0.78638(4) 0.02830(13) Uani 1 1 d . . .
F1 F 0.27197(13) 0.01420(5) 0.2745(2) 0.0267(5) Uani 1 1 d . . .
O1 O -0.03949(16) 0.13310(6) -0.0988(2) 0.0210(5) Uani 1 1 d . . .
C1 C 0.0506(2) 0.14024(8) -0.0604(3) 0.0200(7) Uani 1 1 d . . .
F2 F 0.40491(14) 0.03729(5) 0.2658(2) 0.0279(5) Uani 1 1 d . . .
O2 O 0.08580(17) 0.16564(6) -0.1067(2) 0.0233(5) Uani 1 1 d . . .
C2 C 0.1202(2) 0.11871(8) 0.0566(3) 0.0187(7) Uani 1 1 d . . .
F3 F 0.40547(14) 0.00878(5) 0.4518(2) 0.0335(5) Uani 1 1 d . . .
O3 O 0.64682(17) 0.18881(6) 0.7122(2) 0.0241(5) Uani 1 1 d . . .
C3 C 0.2207(2) 0.12177(8) 0.0851(3) 0.0194(7) Uani 1 1 d . . .
H3 H 0.2446 0.1357 0.0253 0.023 Uiso 1 1 calc R . .
F4 F 0.22407(16) 0.02948(5) 0.5003(2) 0.0320(5) Uani 1 1 d . . .
O4 O 0.74874(16) 0.14526(6) 0.7120(2) 0.0234(5) Uani 1 1 d . . .
C4 C 0.2864(2) 0.10454(8) 0.2003(3) 0.0176(7) Uani 1 1 d . . .
H4 H 0.3551 0.1066 0.2183 0.021 Uiso 1 1 calc R . .
F5 F 0.24493(16) 0.08324(5) 0.5702(2) 0.0299(5) Uani 1 1 d . . .
C5 C 0.2523(2) 0.08429(8) 0.2900(3) 0.0147(6) Uani 1 1 d . . .
F6 F 0.36157(16) 0.04591(6) 0.6517(2) 0.0343(5) Uani 1 1 d . . .
C6 C 0.1512(2) 0.08002(8) 0.2571(3) 0.0187(7) Uani 1 1 d . . .
H6 H 0.1270 0.0654 0.3145 0.022 Uiso 1 1 calc R . .
C7 C 0.0860(2) 0.09702(8) 0.1414(3) 0.0207(7) Uani 1 1 d . . .
H7 H 0.0172 0.0939 0.1197 0.025 Uiso 1 1 calc R . .
C8 C 0.3295(2) 0.06537(8) 0.4144(3) 0.0144(6) Uani 1 1 d . . .
C9 C 0.2892(3) 0.05591(9) 0.5343(4) 0.0259(8) Uani 1 1 d . . .
C10 C 0.3533(2) 0.03104(9) 0.3518(4) 0.0236(8) Uani 1 1 d . . .
C11 C 0.4202(2) 0.08881(8) 0.4818(3) 0.0155(6) Uani 1 1 d . . .
C12 C 0.4045(2) 0.12343(8) 0.5158(3) 0.0167(6) Uani 1 1 d . . .
H12 H 0.3393 0.1319 0.4933 0.020 Uiso 1 1 calc R . .
C13 C 0.4825(2) 0.14527(8) 0.5812(3) 0.0169(7) Uani 1 1 d . . .
H13 H 0.4700 0.1685 0.6043 0.020 Uiso 1 1 calc R . .
C14 C 0.5792(2) 0.13402(8) 0.6141(3) 0.0166(7) Uani 1 1 d . . .
C15 C 0.5951(2) 0.09975(8) 0.5806(3) 0.0188(7) Uani 1 1 d . . .
H15 H 0.6605 0.0914 0.6028 0.023 Uiso 1 1 calc R . .
C16 C 0.5168(2) 0.07746(8) 0.5151(3) 0.0181(7) Uani 1 1 d . . .
H16 H 0.5295 0.0542 0.4928 0.022 Uiso 1 1 calc R . .
C17 C 0.6640(2) 0.15848(8) 0.6860(3) 0.0163(6) Uani 1 1 d . . .
C18 C 0.8731(3) 0.23951(9) 0.6259(4) 0.0250(8) Uani 1 1 d . . .
H18 H 0.8741 0.2243 0.5512 0.030 Uiso 1 1 calc R . .
C19 C 0.8708(3) 0.27524(9) 0.6031(4) 0.0277(8) Uani 1 1 d . . .
H19 H 0.8695 0.2845 0.5144 0.033 Uiso 1 1 calc R . .
C20 C 0.8704(3) 0.29701(9) 0.7127(4) 0.0293(8) Uani 1 1 d . . .
H20 H 0.8703 0.3217 0.7008 0.035 Uiso 1 1 calc R . .
N1 N 0.87402(19) 0.22545(7) 0.7487(3) 0.0198(6) Uani 1 1 d . . .
C21 C 0.8703(2) 0.28313(9) 0.8389(4) 0.0247(8) Uani 1 1 d . . .
H21 H 0.8690 0.2980 0.9143 0.030 Uiso 1 1 calc R . .
C22 C 0.8723(2) 0.24686(8) 0.8550(4) 0.0200(7) Uani 1 1 d . . .
C23 C 0.8731(2) 0.22931(8) 0.9877(3) 0.0195(7) Uani 1 1 d . . .
C24 C 0.8734(2) 0.24746(9) 1.1082(4) 0.0255(8) Uani 1 1 d . . .
H24 H 0.8744 0.2723 1.1094 0.031 Uiso 1 1 calc R . .
N2 N 0.87251(19) 0.19414(7) 0.9836(3) 0.0204(6) Uani 1 1 d . . .
C25 C 0.8723(3) 0.22902(10) 1.2257(4) 0.0288(8) Uani 1 1 d . . .
H25 H 0.8719 0.2410 1.3088 0.035 Uiso 1 1 calc R . .
C26 C 0.8717(3) 0.19287(10) 1.2211(4) 0.0282(8) Uani 1 1 d . . .
H26 H 0.8711 0.1795 1.3009 0.034 Uiso 1 1 calc R . .
C27 C 0.8720(2) 0.17644(9) 1.0976(4) 0.0257(8) Uani 1 1 d . . .
H27 H 0.8719 0.1516 1.0944 0.031 Uiso 1 1 calc R . .
O5 O 1.0250(4) -0.02046(14) 0.8352(7) 0.0486(16) Uani 0.50 1 d P A -1
N3 N 0.9610(5) 0.03122(18) 0.7307(8) 0.0377(16) Uani 0.50 1 d P A -1
C28 C 0.9663(5) 0.0036(2) 0.8152(9) 0.036(2) Uani 0.50 1 d PU A -1
H28A H 0.9203 0.0026 0.8640 0.044 Uiso 0.50 1 calc PR A -1
C29 C 0.8858(6) 0.0563(2) 0.7082(10) 0.042(2) Uani 0.50 1 d P A -1
H29A H 0.8406 0.0489 0.7568 0.062 Uiso 0.50 1 calc PR A -1
H29B H 0.8499 0.0585 0.6062 0.062 Uiso 0.50 1 calc PR A -1
H29C H 0.9148 0.0789 0.7460 0.062 Uiso 0.50 1 calc PR A -1
C30 C 1.0300(10) 0.0356(3) 0.6607(17) 0.095(4) Uani 0.50 1 d PU A -1
H30A H 1.0846 0.0192 0.7001 0.143 Uiso 0.50 1 calc PR A -1
H30B H 1.0552 0.0596 0.6742 0.143 Uiso 0.50 1 calc PR A -1
H30C H 0.9983 0.0310 0.5591 0.143 Uiso 0.50 1 calc PR A -1
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'
F F 0.0171 0.0103 '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'
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
O4 Zn1 O1 100.00(9) . 1_656
O4 Zn1 O2 96.63(9) . 2_655
O1 Zn1 O2 95.80(9) 1_656 2_655
O4 Zn1 N1 119.89(10) . .
O1 Zn1 N1 139.75(10) 1_656 .
O2 Zn1 N1 85.35(10) 2_655 .
O4 Zn1 N2 106.16(10) . .
O1 Zn1 N2 88.13(9) 1_656 .
O2 Zn1 N2 155.85(10) 2_655 .
N1 Zn1 N2 76.53(11) . .
C1 O1 Zn1 114.2(2) . 1_454
O2 C1 O1 124.3(3) . .
O2 C1 C2 117.6(3) . .
O1 C1 C2 118.0(3) . .
C1 O2 Zn1 131.8(2) . 2_655
C3 C2 C7 119.2(3) . .
C3 C2 C1 119.5(3) . .
C7 C2 C1 121.2(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C17 O4 Zn1 124.7(2) . .
C3 C4 C5 120.4(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 118.9(3) . .
C6 C5 C8 123.3(3) . .
C4 C5 C8 117.6(3) . .
C7 C6 C5 120.4(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 120.5(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C10 C8 C11 113.5(3) . .
C10 C8 C5 105.7(2) . .
C11 C8 C5 110.9(2) . .
C10 C8 C9 108.1(3) . .
C11 C8 C9 106.5(3) . .
C5 C8 C9 112.2(3) . .
F5 C9 F6 106.9(3) . .
F5 C9 F4 107.3(3) . .
F6 C9 F4 106.3(3) . .
F5 C9 C8 111.5(3) . .
F6 C9 C8 111.2(3) . .
F4 C9 C8 113.3(3) . .
F3 C10 F1 106.9(3) . .
F3 C10 F2 107.4(3) . .
F1 C10 F2 106.7(3) . .
F3 C10 C8 112.7(3) . .
F1 C10 C8 111.9(3) . .
F2 C10 C8 111.1(3) . .
C16 C11 C12 117.8(3) . .
C16 C11 C8 124.0(3) . .
C12 C11 C8 118.1(3) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 121.4(3) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C15 118.0(3) . .
C13 C14 C17 120.5(3) . .
C15 C14 C17 121.5(3) . .
C14 C15 C16 121.1(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C11 C16 C15 120.8(3) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O3 C17 O4 125.5(3) . .
O3 C17 C14 119.5(3) . .
O4 C17 C14 114.9(3) . .
N1 C18 C19 122.7(3) . .
N1 C18 H18 118.7 . .
C19 C18 H18 118.7 . .
C20 C19 C18 118.1(3) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C21 C20 C19 120.1(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C18 N1 C22 118.9(3) . .
C18 N1 Zn1 124.3(2) . .
C22 N1 Zn1 116.8(2) . .
C20 C21 C22 119.0(3) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
N1 C22 C21 121.1(3) . .
N1 C22 C23 115.7(3) . .
C21 C22 C23 123.1(3) . .
N2 C23 C24 121.5(3) . .
N2 C23 C22 115.3(3) . .
C24 C23 C22 123.2(3) . .
C25 C24 C23 119.2(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C27 N2 C23 119.0(3) . .
C27 N2 Zn1 125.3(2) . .
C23 N2 Zn1 115.6(2) . .
C24 C25 C26 119.0(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 118.7(4) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
N2 C27 C26 122.5(3) . .
N2 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C28 N3 C29 120.9(7) . .
C28 N3 C30 120.6(8) . .
C29 N3 C30 118.6(8) . .
O5 C28 N3 125.8(8) . .
O5 C28 H28A 117.1 . .
N3 C28 H28A 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.949(2) .
Zn1 O1 2.021(2) 1_656
Zn1 O2 2.099(2) 2_655
Zn1 N1 2.113(3) .
Zn1 N2 2.157(3) .
F1 C10 1.334(4) .
O1 C1 1.257(4) .
O1 Zn1 2.021(2) 1_454
C1 O2 1.255(4) .
C1 C2 1.505(4) .
F2 C10 1.338(4) .
O2 Zn1 2.099(2) 2_655
C2 C3 1.388(4) .
C2 C7 1.392(4) .
F3 C10 1.336(4) .
O3 C17 1.232(4) .
C3 C4 1.387(4) .
C3 H3 0.9500 .
F4 C9 1.344(4) .
O4 C17 1.269(4) .
C4 C5 1.396(4) .
C4 H4 0.9500 .
F5 C9 1.337(4) .
C5 C6 1.395(4) .
C5 C8 1.542(4) .
F6 C9 1.337(4) .
C6 C7 1.383(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C10 1.543(4) .
C8 C11 1.542(4) .
C8 C9 1.543(5) .
C11 C16 1.392(4) .
C11 C12 1.404(4) .
C12 C13 1.377(4) .
C12 H12 0.9500 .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C15 1.391(4) .
C14 C17 1.516(4) .
C15 C16 1.391(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 N1 1.338(4) .
C18 C19 1.383(5) .
C18 H18 0.9500 .
C19 C20 1.378(5) .
C19 H19 0.9500 .
C20 C21 1.370(5) .
C20 H20 0.9500 .
N1 C22 1.349(4) .
C21 C22 1.395(4) .
C21 H21 0.9500 .
C22 C23 1.484(5) .
C23 N2 1.345(4) .
C23 C24 1.390(5) .
C24 C25 1.375(5) .
C24 H24 0.9500 .
N2 C27 1.328(4) .
C25 C26 1.383(5) .
C25 H25 0.9500 .
C26 C27 1.388(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
O5 C28 1.221(9) .
N3 C28 1.339(10) .
N3 C29 1.409(10) .
N3 C30 1.409(14) .
C28 H28A 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
