#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:19:15 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/80/2108007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108007
loop_
_publ_author_name
'Perdih, Franc'
_publ_section_title
;
 CuII and ZnII β-diketonate coordination polymers based on
 pyrimidin-2-amine, pyrazine and 1,2-bis(4-pyridyl)ethane
;
_journal_coeditor_code           EB5048
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              828
_journal_page_last               835
_journal_paper_doi               10.1107/S2052520616014566
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 F6 N2 O4 Zn'
_chemical_formula_sum            'C24 H16 F6 N2 O4 Zn'
_chemical_formula_weight         575.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.223(7)
_cell_angle_beta                 106.931(7)
_cell_angle_gamma                113.347(7)
_cell_formula_units_Z            1
_cell_length_a                   7.2110(5)
_cell_length_b                   8.9713(7)
_cell_length_c                   10.9554(9)
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.3390
_cell_measurement_theta_min      4.2370
_cell_volume                     612.83(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4001
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.056
_diffrn_reflns_theta_min         4.285
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.848
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0849P)²+0.0966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2102
_reflns_number_total             2314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5048sup1.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 2108003--2108008.cif.'
_cod_original_cell_volume        612.83(9)
_cod_database_code               2108007
_cod_database_fobs_code          2108007
_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   0.484
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.0000 0.5000 0.0000 0.0249(2) Uani d 1
F F1 0.4625(7) 1.0429(3) 0.3574(3) 0.1305(18) Uani d 1
F F2 0.4973(6) 1.0430(4) 0.1723(3) 0.1198(16) Uani d 1
F F3 0.2160(9) 1.0447(4) 0.1919(4) 0.1283(16) Uani d 1
O O1 0.1567(3) 0.7438(2) 0.08081(18) 0.0285(4) Uani d 1
O O2 0.0506(3) 0.4405(2) 0.18159(18) 0.0302(4) Uani d 1
N N1 0.3074(3) 0.4995(3) 0.0001(2) 0.0257(5) Uani d 1
C C1 0.3556(10) 0.9822(5) 0.2327(4) 0.0812(18) Uani d 1
C C2 0.2478(5) 0.7950(3) 0.2015(3) 0.0342(6) Uani d 1
C C3 0.2587(5) 0.7080(4) 0.3019(3) 0.0414(8) Uani d 1
H H3 0.3412 0.7694 0.3869 0.050 Uiso calc 1
C C4 0.1572(4) 0.5345(3) 0.2887(3) 0.0283(6) Uani d 1
C C5 0.1657(5) 0.4559(4) 0.4057(3) 0.0346(6) Uani d 1
C C6 0.3103(6) 0.5387(5) 0.5290(3) 0.0469(8) Uani d 1
H H6 0.4066 0.6515 0.5417 0.056 Uiso calc 1
C C7 0.3121(7) 0.4543(6) 0.6336(3) 0.0611(11) Uani d 1
H H7 0.4125 0.5105 0.7170 0.073 Uiso calc 1
C C8 0.1739(8) 0.2939(6) 0.6189(4) 0.0655(12) Uani d 1
H H8 0.1788 0.2383 0.6910 0.079 Uiso calc 1
C C9 0.0254(8) 0.2121(6) 0.4977(4) 0.0645(11) Uani d 1
H H9 -0.0754 0.1010 0.4872 0.077 Uiso calc 1
C C10 0.0234(6) 0.2918(4) 0.3917(3) 0.0475(8) Uani d 1
H H10 -0.0762 0.2337 0.3086 0.057 Uiso calc 1
C C11 0.4682(4) 0.6362(3) -0.0064(3) 0.0300(6) Uani d 1
H H11 0.4503 0.7354 -0.0116 0.036 Uiso calc 1
C C12 0.3387(4) 0.3635(3) 0.0057(3) 0.0283(6) Uani d 1
H H12 0.2268 0.2637 0.0093 0.034 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Zn1 O1 2_565 . 180.00(6)
O1 Zn1 O2 2_565 2_565 89.60(8)
O1 Zn1 O2 . 2_565 90.40(8)
O1 Zn1 O2 2_565 . 90.40(8)
O1 Zn1 O2 . . 89.60(8)
O2 Zn1 O2 2_565 . 180.0
O1 Zn1 N1 2_565 2_565 89.94(8)
O1 Zn1 N1 . 2_565 90.06(8)
O2 Zn1 N1 2_565 2_565 90.02(8)
O2 Zn1 N1 . 2_565 89.98(8)
O1 Zn1 N1 2_565 . 90.06(8)
O1 Zn1 N1 . . 89.94(8)
O2 Zn1 N1 2_565 . 89.98(8)
O2 Zn1 N1 . . 90.02(8)
N1 Zn1 N1 2_565 . 180.0
C2 O1 Zn1 . . 123.16(19)
C4 O2 Zn1 . . 128.54(18)
C12 N1 C11 . . 117.2(2)
C12 N1 Zn1 . . 121.53(17)
C11 N1 Zn1 . . 121.25(19)
F3 C1 F1 . . 108.5(5)
F3 C1 F2 . . 105.7(4)
F1 C1 F2 . . 105.8(4)
F3 C1 C2 . . 111.3(4)
F1 C1 C2 . . 114.0(4)
F2 C1 C2 . . 110.9(5)
O1 C2 C3 . . 130.0(3)
O1 C2 C1 . . 111.3(3)
C3 C2 C1 . . 118.7(3)
C2 C3 C4 . . 125.2(3)
C2 C3 H3 . . 117.4
C4 C3 H3 . . 117.4
O2 C4 C3 . . 123.2(3)
O2 C4 C5 . . 116.7(2)
C3 C4 C5 . . 120.1(3)
C10 C5 C6 . . 118.5(3)
C10 C5 C4 . . 118.4(3)
C6 C5 C4 . . 123.1(3)
C7 C6 C5 . . 119.5(4)
C7 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
C8 C7 C6 . . 121.6(4)
C8 C7 H7 . . 119.2
C6 C7 H7 . . 119.2
C7 C8 C9 . . 119.3(4)
C7 C8 H8 . . 120.3
C9 C8 H8 . . 120.3
C10 C9 C8 . . 120.2(4)
C10 C9 H9 . . 119.9
C8 C9 H9 . . 119.9
C9 C10 C5 . . 120.8(4)
C9 C10 H10 . . 119.6
C5 C10 H10 . . 119.6
N1 C11 C12 . 2_665 121.4(3)
N1 C11 H11 . . 119.3
C12 C11 H11 2_665 . 119.3
N1 C12 C11 . 2_665 121.4(2)
N1 C12 H12 . . 119.3
C11 C12 H12 2_665 . 119.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O1 2_565 2.0381(18)
Zn1 O1 . 2.0381(18)
Zn1 O2 2_565 2.0469(19)
Zn1 O2 . 2.0469(19)
Zn1 N1 2_565 2.218(2)
Zn1 N1 . 2.218(2)
F1 C1 . 1.323(5)
F2 C1 . 1.327(7)
F3 C1 . 1.316(8)
O1 C2 . 1.264(3)
O2 C4 . 1.251(3)
N1 C12 . 1.327(4)
N1 C11 . 1.335(4)
C1 C2 . 1.519(5)
C2 C3 . 1.375(4)
C3 C4 . 1.413(4)
C3 H3 . 0.9500
C4 C5 . 1.484(4)
C5 C10 . 1.392(5)
C5 C6 . 1.397(4)
C6 C7 . 1.397(5)
C6 H6 . 0.9500
C7 C8 . 1.357(7)
C7 H7 . 0.9500
C8 C9 . 1.387(6)
C8 H8 . 0.9500
C9 C10 . 1.386(5)
C9 H9 . 0.9500
C10 H10 . 0.9500
C11 C12 2_665 1.388(4)
C11 H11 . 0.9500
C12 C11 2_665 1.388(4)
C12 H12 . 0.9500
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
Zn1 O1 C2 C3 . -2.2(5)
Zn1 O1 C2 C1 . 178.6(3)
F3 C1 C2 O1 . 59.8(5)
F1 C1 C2 O1 . -176.9(5)
F2 C1 C2 O1 . -57.5(5)
F3 C1 C2 C3 . -119.5(4)
F1 C1 C2 C3 . 3.8(7)
F2 C1 C2 C3 . 123.1(4)
O1 C2 C3 C4 . -2.8(6)
C1 C2 C3 C4 . 176.4(4)
Zn1 O2 C4 C3 . 2.7(4)
Zn1 O2 C4 C5 . 179.95(18)
C2 C3 C4 O2 . 2.5(5)
C2 C3 C4 C5 . -174.7(3)
O2 C4 C5 C10 . -12.9(4)
C3 C4 C5 C10 . 164.5(3)
O2 C4 C5 C6 . 166.9(3)
C3 C4 C5 C6 . -15.8(5)
C10 C5 C6 C7 . 1.6(5)
C4 C5 C6 C7 . -178.1(3)
C5 C6 C7 C8 . -1.2(6)
C6 C7 C8 C9 . -0.8(7)
C7 C8 C9 C10 . 2.3(7)
C8 C9 C10 C5 . -1.8(7)
C6 C5 C10 C9 . -0.1(6)
C4 C5 C10 C9 . 179.6(3)
C12 N1 C11 C12 2_665 -0.8(4)
Zn1 N1 C11 C12 2_665 179.64(19)
C11 N1 C12 C11 2_665 0.8(4)
Zn1 N1 C12 C11 2_665 -179.65(19)
