#------------------------------------------------------------------------------
#$Date: 2016-12-06 02:19:15 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/80/2108006.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_2108006
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      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 121.311(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8348(15)
_cell_length_b                   7.2272(4)
_cell_length_c                   12.2602(8)
_cell_measurement_reflns_used    1425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5790
_cell_measurement_theta_min      4.2020
_cell_volume                     1274.43(17)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0361
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4190
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         4.221
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03571
_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    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.341
_refine_ls_extinction_coef       0.0052(5)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0445
_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)+(0.0681P)²+0.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                1188
_reflns_number_total             1315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5048sup1.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 2108003--2108008.cif.'
_cod_database_code               2108006
_cod_database_fobs_code          2108006
_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   0.496
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.0000 0.0000 0.0000 0.0516(3) Uani d 1 . .
F F1A -0.0943(5) 0.0000 0.3507(6) 0.228(6) Uani d 0.884(12) A 1
F F2A -0.1788(3) -0.1450(11) 0.1780(6) 0.222(4) Uani d 0.884(12) A 1
F F1B -0.191(2) 0.0000 0.158(3) 0.084(10) Uani d 0.116(12) A 2
F F2B -0.1003(19) -0.149(4) 0.316(3) 0.113(11) Uani d 0.116(12) A 2
O O1 -0.08021(17) 0.0000 0.0803(2) 0.0598(6) Uani d 1 . .
O O2 0.11637(17) 0.0000 0.1784(2) 0.0589(6) Uani d 1 . .
N N1 0.0000 0.3087(4) 0.0000 0.0530(7) Uani d 1 . .
C C1 -0.1234(5) 0.0000 0.2303(7) 0.149(4) Uani d 1 . .
C C2 -0.0467(3) 0.0000 0.1978(4) 0.0652(10) Uani d 1 A .
C C3 0.0434(3) 0.0000 0.2964(4) 0.0781(13) Uani d 1 . .
H H3 0.0539 0.0000 0.3788 0.094 Uiso calc 1 A .
C C4 0.1220(3) 0.0000 0.2840(3) 0.0551(8) Uani d 1 A .
C C5 0.2170(3) 0.0000 0.3984(4) 0.0651(10) Uani d 1 . .
C C6 0.2354(4) 0.0000 0.5219(4) 0.0930(16) Uani d 1 A .
H H6 0.1863 0.0000 0.5363 0.112 Uiso calc 1 . .
C C7 0.3254(5) 0.0000 0.6241(5) 0.117(2) Uani d 1 . .
H H7 0.3360 0.0000 0.7065 0.141 Uiso calc 1 A .
C C8 0.3973(5) 0.0000 0.6082(7) 0.130(3) Uani d 1 A .
H H8 0.4579 0.0000 0.6780 0.156 Uiso calc 1 . .
C C9 0.3803(5) 0.0000 0.4872(8) 0.182(4) Uani d 1 . .
H H9 0.4299 0.0000 0.4741 0.218 Uiso calc 1 A .
C C10 0.2901(4) 0.0000 0.3826(6) 0.123(3) Uani d 1 A .
H H10 0.2802 0.0000 0.3006 0.148 Uiso calc 1 . .
C C11 0.07138(18) 0.4049(4) 0.0124(3) 0.0604(6) Uani d 1 . .
H H11 0.1227 0.3421 0.0214 0.072 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
O2 Zn1 O2 . 5 180.0
O2 Zn1 O1 . 5 90.57(10)
O2 Zn1 O1 5 5 89.43(10)
O2 Zn1 O1 . . 89.43(10)
O2 Zn1 O1 5 . 90.57(10)
O1 Zn1 O1 5 . 180.0
O2 Zn1 N1 . 5 90.0
O2 Zn1 N1 5 5 90.0
O1 Zn1 N1 5 5 90.0
O1 Zn1 N1 . 5 90.0
O2 Zn1 N1 . . 90.0
O2 Zn1 N1 5 . 90.0
O1 Zn1 N1 5 . 90.0
O1 Zn1 N1 . . 90.0
N1 Zn1 N1 5 . 180.0
C2 O1 Zn1 . . 122.8(3)
C4 O2 Zn1 . . 128.7(2)
C11 N1 C11 . 2 116.8(3)
C11 N1 Zn1 . . 121.60(15)
C11 N1 Zn1 2 . 121.60(15)
F1A C1 F2A . . 107.8(4)
F1A C1 F2A . 6 107.8(4)
F2A C1 F2A . 6 104.5(9)
F1B C1 F2B . . 113.5(14)
F1B C1 F2B . 6 113.5(14)
F2B C1 F2B . 6 99(3)
F1B C1 C2 . . 119(2)
F1A C1 C2 . . 115.2(6)
F2A C1 C2 . . 110.5(4)
F2A C1 C2 6 . 110.5(4)
F2B C1 C2 . . 104.6(11)
F2B C1 C2 6 . 104.6(11)
O1 C2 C3 . . 130.8(4)
O1 C2 C1 . . 111.3(4)
C3 C2 C1 . . 117.9(4)
C2 C3 C4 . . 125.4(4)
C2 C3 H3 . . 117.3
C4 C3 H3 . . 117.3
O2 C4 C3 . . 122.9(4)
O2 C4 C5 . . 116.4(3)
C3 C4 C5 . . 120.7(4)
C10 C5 C6 . . 117.4(5)
C10 C5 C4 . . 118.9(4)
C6 C5 C4 . . 123.7(4)
C7 C6 C5 . . 120.8(6)
C7 C6 H6 . . 119.6
C5 C6 H6 . . 119.6
C8 C7 C6 . . 121.7(6)
C8 C7 H7 . . 119.1
C6 C7 H7 . . 119.1
C7 C8 C9 . . 118.1(6)
C7 C8 H8 . . 120.9
C9 C8 H8 . . 120.9
C8 C9 C10 . . 121.2(7)
C8 C9 H9 . . 119.4
C10 C9 H9 . . 119.4
C5 C10 C9 . . 120.8(7)
C5 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
N1 C11 C11 . 6_565 121.60(15)
N1 C11 H11 . . 119.2
C11 C11 H11 6_565 . 119.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O2 . 2.042(2)
Zn1 O2 5 2.042(2)
Zn1 O1 5 2.043(3)
Zn1 O1 . 2.043(3)
Zn1 N1 5 2.231(3)
Zn1 N1 . 2.231(3)
F1A C1 . 1.291(9)
F2A C1 . 1.325(7)
F1B C1 . 1.02(3)
F2B C1 . 1.41(2)
O1 C2 . 1.244(5)
O2 C4 . 1.248(4)
N1 C11 . 1.327(3)
N1 C11 2 1.327(3)
C1 F2A 6 1.325(7)
C1 F2B 6 1.41(2)
C1 C2 . 1.536(7)
C2 C3 . 1.362(6)
C3 C4 . 1.409(6)
C3 H3 . 0.9300
C4 C5 . 1.481(5)
C5 C10 . 1.341(7)
C5 C6 . 1.379(6)
C6 C7 . 1.376(8)
C6 H6 . 0.9300
C7 C8 . 1.322(10)
C7 H7 . 0.9300
C8 C9 . 1.357(11)
C8 H8 . 0.9300
C9 C10 . 1.388(8)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C11 6_565 1.374(5)
C11 H11 . 0.9300
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_1
_geom_torsion_site_symmetry_4
_geom_torsion
Zn1 O1 C2 C3 . . 0.0000(10)
Zn1 O1 C2 C1 . . 180.0000(10)
F1B C1 C2 O1 . . 0.0000(10)
F1A C1 C2 O1 . . 180.0000(10)
F2A C1 C2 O1 . . 57.5(5)
F2A C1 C2 O1 6 . -57.5(5)
F2B C1 C2 O1 . . 128.2(13)
F2B C1 C2 O1 6 . -128.2(13)
F1B C1 C2 C3 . . 180.0000(10)
F1A C1 C2 C3 . . 0.0000(10)
F2A C1 C2 C3 . . -122.5(5)
F2A C1 C2 C3 6 . 122.5(5)
F2B C1 C2 C3 . . -51.8(13)
F2B C1 C2 C3 6 . 51.8(13)
O1 C2 C3 C4 . . 0.0000(10)
C1 C2 C3 C4 . . 180.000000
Zn1 O2 C4 C3 . . 0.0000(10)
Zn1 O2 C4 C5 . . 180.0000(10)
C2 C3 C4 O2 . . 0.0000(10)
C2 C3 C4 C5 . . 180.0000(10)
O2 C4 C5 C10 . . 0.0000(10)
C3 C4 C5 C10 . . 180.0000(10)
O2 C4 C5 C6 . . 180.0000(10)
C3 C4 C5 C6 . . 0.0000(10)
C10 C5 C6 C7 . . 0.000(2)
C4 C5 C6 C7 . . 180.000(2)
C5 C6 C7 C8 . . 0.000(2)
C6 C7 C8 C9 . . 0.000(2)
C7 C8 C9 C10 . . 0.000(3)
C6 C5 C10 C9 . . 0.000(2)
C4 C5 C10 C9 . . 180.000(2)
C8 C9 C10 C5 . . 0.000(2)
C11 N1 C11 C11 2 6_565 0.003000
Zn1 N1 C11 C11 . 6_565 180.002000
