#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:29:50 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181753 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055184.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_7055184
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Biradha, Kumar'
_publ_section_title
;
 Two-dimensional coordination polymers and metal--organic gels of
 symmetrical and unsymmetrical dipyridyl β-diketones: luminescence, dye
 absorption and mechanical properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1997
_journal_paper_doi               10.1039/C5NJ02193F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C26 H18 N4 O4 Zn'
_chemical_formula_weight         515.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.741(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.289(2)
_cell_length_b                   9.986(3)
_cell_length_c                   13.136(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1146.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15235
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0322
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2525
_reflns_number_total             3172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02193f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055182--7055186.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7055184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.0000 0.0000 0.0000 0.02636(11) Uani 1 2 d S
O1 O -0.09220(15) 0.15190(11) 0.06455(9) 0.0339(3) Uani 1 1 d .
O2 O -0.03071(14) 0.11644(12) -0.13604(9) 0.0328(3) Uani 1 1 d .
C1 C -0.12644(18) 0.26802(16) 0.02516(12) 0.0274(3) Uani 1 1 d .
C2 C -0.1310(2) 0.30962(17) -0.07769(13) 0.0362(4) Uani 1 1 d .
H2 H -0.1638 0.3967 -0.0981 0.043 Uiso 1 1 calc R
C3 C -0.09059(17) 0.23175(16) -0.15280(12) 0.0275(3) Uani 1 1 d .
N11 N -0.27664(16) 0.41049(16) -0.41785(11) 0.0332(3) Uani 1 1 d .
C11 C -0.11886(18) 0.28659(16) -0.26403(12) 0.0280(3) Uani 1 1 d .
C12 C -0.24351(19) 0.36741(17) -0.31576(13) 0.0320(4) Uani 1 1 d .
H12 H -0.3073 0.3930 -0.2778 0.038 Uiso 1 1 calc R
C13 C -0.1813(2) 0.3780(2) -0.46981(14) 0.0381(4) Uani 1 1 d .
H13 H -0.2018 0.4095 -0.5399 0.046 Uiso 1 1 calc R
C14 C -0.0530(2) 0.2996(2) -0.42422(14) 0.0416(4) Uani 1 1 d .
H14 H 0.0126 0.2804 -0.4624 0.050 Uiso 1 1 calc R
C15 C -0.0240(2) 0.25051(19) -0.32118(14) 0.0362(4) Uani 1 1 d .
H15 H 0.0586 0.1936 -0.2903 0.043 Uiso 1 1 calc R
N21 N -0.1434(2) 0.41597(17) 0.28290(12) 0.0433(4) Uani 1 1 d .
C21 C -0.16712(19) 0.36530(16) 0.09820(13) 0.0305(3) Uani 1 1 d .
C22 C -0.1102(2) 0.34250(18) 0.20914(14) 0.0352(4) Uani 1 1 d .
H22 H -0.0439 0.2706 0.2337 0.042 Uiso 1 1 calc R
C23 C -0.2378(3) 0.5185(2) 0.2469(2) 0.0462(5) Uani 1 1 d .
H23 H -0.2656 0.5694 0.2966 0.055 Uiso 1 1 calc R
C24 C -0.2964(3) 0.5526(2) 0.13944(18) 0.0556(6) Uani 1 1 d .
H24 H -0.3594 0.6272 0.1178 0.067 Uiso 1 1 calc R
C25 C -0.2613(3) 0.4762(2) 0.06404(18) 0.0478(5) Uani 1 1 d .
H25 H -0.3002 0.4984 -0.0089 0.057 Uiso 1 1 calc R
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'
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
O1 Zn1 O1 180.00(7) . 3
O1 Zn1 O2 90.78(5) . 3
O1 Zn1 O2 89.22(5) 3 3
O1 Zn1 O2 89.22(5) . .
O1 Zn1 O2 90.78(5) 3 .
O2 Zn1 O2 180.00(6) 3 .
O1 Zn1 N11 87.30(6) . 4_666
O1 Zn1 N11 92.70(6) 3 4_666
O2 Zn1 N11 88.42(5) 3 4_666
O2 Zn1 N11 91.58(5) . 4_666
O1 Zn1 N11 92.70(6) . 2_444
O1 Zn1 N11 87.30(6) 3 2_444
O2 Zn1 N11 91.58(5) 3 2_444
O2 Zn1 N11 88.42(5) . 2_444
N11 Zn1 N11 180.00(8) 4_666 2_444
C1 O1 Zn1 126.04(10) . .
C3 O2 Zn1 125.87(10) . .
O1 C1 C2 125.99(15) . .
O1 C1 C21 114.49(14) . .
C2 C1 C21 119.51(14) . .
C1 C2 C3 125.86(15) . .
O2 C3 C2 126.03(14) . .
O2 C3 C11 115.11(14) . .
C2 C3 C11 118.86(14) . .
C13 N11 C12 117.91(14) . .
C13 N11 Zn1 122.26(11) . 2_454
C12 N11 Zn1 119.00(11) . 2_454
C15 C11 C12 117.71(14) . .
C15 C11 C3 119.97(14) . .
C12 C11 C3 122.21(14) . .
N11 C12 C11 123.25(15) . .
N11 C13 C14 122.88(16) . .
C15 C14 C13 118.74(17) . .
C14 C15 C11 119.40(16) . .
C23 N21 C22 116.97(17) . .
C25 C21 C22 116.38(17) . .
C25 C21 C1 125.24(16) . .
C22 C21 C1 118.36(15) . .
N21 C22 C21 124.91(17) . .
N21 C23 C24 122.8(2) . .
C23 C24 C25 119.7(2) . .
C24 C25 C21 119.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0601(12) .
Zn1 O1 2.0601(12) 3
Zn1 O2 2.0694(12) 3
Zn1 O2 2.0694(12) .
Zn1 N11 2.1807(14) 4_666
Zn1 N11 2.1807(14) 2_444
O1 C1 1.2659(19) .
O2 C3 1.265(2) .
C1 C2 1.400(2) .
C1 C21 1.501(2) .
C2 C3 1.403(2) .
C3 C11 1.498(2) .
N11 C13 1.328(2) .
N11 C12 1.341(2) .
N11 Zn1 2.1807(14) 2_454
C11 C15 1.385(2) .
C11 C12 1.386(2) .
C13 C14 1.383(3) .
C14 C15 1.378(2) .
N21 C23 1.327(3) .
N21 C22 1.332(2) .
C21 C25 1.388(3) .
C21 C22 1.391(2) .
C23 C24 1.373(3) .
C24 C25 1.374(3) .
