#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036467.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_7036467
loop_
_publ_author_name
'Yuan, Guozan'
'Hu, Guoli'
'Shan, Weilong'
'Jin, Suo'
'Gu, Qingyun'
'Chen, Jing'
_publ_section_title
;
 Structural and luminescence modulation in 8-hydroxyquinolinate-based
 coordination polymers by varying the dicarboxylic acid.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17774
_journal_page_last               17783
_journal_paper_doi               10.1039/c5dt02692j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C20 H13 N2 O3 Zn'
_chemical_formula_weight         394.69
_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
;
2015-09-01 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.650(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2045(15)
_cell_length_b                   12.1226(9)
_cell_length_c                   16.3390(13)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.57
_cell_measurement_theta_min      4.43
_cell_volume                     3484.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11633
_diffrn_reflns_theta_full        67.84
_diffrn_reflns_theta_max         67.84
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.6985
_exptl_absorpt_correction_T_min  0.6733
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0348
_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)+(0.0500P)²+4.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2897
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02692j2.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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036465--7036470.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036467
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
Zn1 Zn 0.078969(16) 0.93162(2) 0.049678(19) 0.03631(13) Uani 1 1 d .
O1 O 0.03455(9) 1.05373(13) -0.04056(11) 0.0401(4) Uani 1 1 d .
N1 N 0.17420(10) 0.97026(16) 0.01326(12) 0.0381(4) Uani 1 1 d .
C1 C 0.08145(13) 1.10376(19) -0.06927(15) 0.0388(5) Uani 1 1 d .
O2 O 0.08701(12) 0.76789(17) 0.0807(2) 0.0756(7) Uani 1 1 d .
N2 N 0.37328(11) 0.51662(17) 0.32681(13) 0.0434(4) Uani 1 1 d .
C2 C 0.06244(15) 1.1933(2) -0.12580(18) 0.0529(6) Uani 1 1 d .
H2B H 0.0127 1.2236 -0.1457 0.063 Uiso 1 1 calc R
O3 O 0.03059(18) 0.7813(2) -0.0637(2) 0.0980(9) Uani 1 1 d .
C3 C 0.11516(18) 1.2404(3) -0.1544(2) 0.0670(8) Uani 1 1 d .
H3A H 0.1004 1.3023 -0.1932 0.080 Uiso 1 1 calc R
C4 C 0.18714(18) 1.2004(3) -0.1284(2) 0.0682(8) Uani 1 1 d .
H4A H 0.2219 1.2345 -0.1486 0.082 Uiso 1 1 calc R
C5 C 0.20968(15) 1.1081(2) -0.07139(19) 0.0521(6) Uani 1 1 d .
C6 C 0.15694(14) 1.06008(18) -0.04145(16) 0.0394(5) Uani 1 1 d .
C7 C 0.28204(18) 1.0588(3) -0.0410(2) 0.0674(9) Uani 1 1 d .
H7A H 0.3198 1.0888 -0.0583 0.081 Uiso 1 1 calc R
C8 C 0.29820(17) 0.9693(3) 0.0125(2) 0.0643(8) Uani 1 1 d .
H8A H 0.3469 0.9357 0.0317 0.077 Uiso 1 1 calc R
C9 C 0.24265(15) 0.9252(2) 0.04028(18) 0.0475(6) Uani 1 1 d .
C10 C 0.25772(15) 0.8317(2) 0.10116(18) 0.0511(6) Uani 1 1 d .
H10A H 0.2204 0.8154 0.1238 0.061 Uiso 1 1 calc R
C11 C 0.31846(16) 0.7673(2) 0.12789(18) 0.0556(7) Uani 1 1 d .
H11A H 0.3551 0.7806 0.1035 0.067 Uiso 1 1 calc R
C12 C 0.33326(15) 0.6772(2) 0.19225(17) 0.0504(6) Uani 1 1 d .
C13 C 0.39855(15) 0.6155(2) 0.21529(18) 0.0529(6) Uani 1 1 d .
H13A H 0.4316 0.6270 0.1856 0.063 Uiso 1 1 calc R
C14 C 0.41587(15) 0.5369(2) 0.28151(18) 0.0517(6) Uani 1 1 d .
H14A H 0.4609 0.4947 0.2956 0.062 Uiso 1 1 calc R
C15 C 0.30689(17) 0.5700(3) 0.2989(2) 0.0647(8) Uani 1 1 d .
H15A H 0.2730 0.5524 0.3264 0.078 Uiso 1 1 calc R
C16 C 0.28468(18) 0.6488(3) 0.2330(2) 0.0695(9) Uani 1 1 d .
H16A H 0.2365 0.6836 0.2153 0.083 Uiso 1 1 calc R
C17 C 0.0443(2) 0.5467(3) 0.0798(3) 0.0759(10) Uani 1 1 d .
C18 C 0.02316(18) 0.6094(2) 0.0029(3) 0.0655(8) Uani 1 1 d .
C19 C -0.0215(2) 0.5624(3) -0.0774(3) 0.0748(9) Uani 1 1 d .
C20 C 0.0498(2) 0.7295(2) 0.0075(3) 0.0713(9) Uani 1 1 d .
H2 H -0.037(2) 0.604(3) -0.142(2) 0.079(11) Uiso 1 1 d .
H3 H 0.075(3) 0.569(3) 0.146(3) 0.108(15) Uiso 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 0.0181 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 149.55(10) . .
O1 Zn1 N2 103.49(7) . 4
O2 Zn1 N2 106.03(11) . 4
O1 Zn1 O1 76.56(7) . 5_575
O2 Zn1 O1 94.12(7) . 5_575
N2 Zn1 O1 93.77(7) 4 5_575
O1 Zn1 N1 78.41(7) . .
O2 Zn1 N1 106.71(8) . .
N2 Zn1 N1 93.74(7) 4 .
O1 Zn1 N1 154.90(7) 5_575 .
O1 Zn1 C20 121.67(11) . .
O2 Zn1 C20 27.97(12) . .
N2 Zn1 C20 133.61(12) 4 .
O1 Zn1 C20 87.33(8) 5_575 .
N1 Zn1 C20 104.45(9) . .
C1 O1 Zn1 116.61(14) . .
C1 O1 Zn1 139.65(14) . 5_575
Zn1 O1 Zn1 103.45(7) . 5_575
C9 N1 C6 119.7(2) . .
C9 N1 Zn1 130.30(16) . .
C6 N1 Zn1 109.85(15) . .
O1 C1 C2 124.5(2) . .
O1 C1 C6 117.7(2) . .
C2 C1 C6 117.7(2) . .
C20 O2 Zn1 100.0(2) . .
C14 N2 C15 115.9(2) . .
C14 N2 Zn1 119.52(16) . 4_545
C15 N2 Zn1 123.32(18) . 4_545
C1 C2 C3 120.9(2) . .
C1 C2 H2B 119.5 . .
C3 C2 H2B 119.5 . .
C4 C3 C2 122.1(3) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 119.6(3) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C7 C5 C4 124.7(3) . .
C7 C5 C6 116.5(2) . .
C4 C5 C6 118.9(3) . .
N1 C6 C5 122.4(2) . .
N1 C6 C1 116.8(2) . .
C5 C6 C1 120.7(2) . .
C8 C7 C5 120.5(3) . .
C8 C7 H7A 119.7 . .
C5 C7 H7A 119.7 . .
C7 C8 C9 120.2(3) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
N1 C9 C8 120.7(2) . .
N1 C9 C10 116.5(2) . .
C8 C9 C10 122.8(2) . .
C11 C10 C9 126.2(3) . .
C11 C10 H10A 116.9 . .
C9 C10 H10A 116.9 . .
C10 C11 C12 124.7(3) . .
C10 C11 H11A 117.7 . .
C12 C11 H11A 117.7 . .
C13 C12 C16 116.6(2) . .
C13 C12 C11 119.7(2) . .
C16 C12 C11 123.7(2) . .
C12 C13 C14 119.8(2) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
N2 C14 C13 123.8(2) . .
N2 C14 H14A 118.1 . .
C13 C14 H14A 118.1 . .
N2 C15 C16 123.9(3) . .
N2 C15 H15A 118.1 . .
C16 C15 H15A 118.1 . .
C15 C16 C12 119.4(3) . .
C15 C16 H16A 120.3 . .
C12 C16 H16A 120.3 . .
C18 C17 C19 121.6(4) . 5_565
C18 C17 H3 129(2) . .
C19 C17 H3 109(2) 5_565 .
C19 C18 C17 118.9(3) . .
C19 C18 C20 120.7(3) . .
C17 C18 C20 120.4(3) . .
C18 C19 C17 119.5(4) . 5_565
C18 C19 H2 123(2) . .
C17 C19 H2 117(2) 5_565 .
O2 C20 O3 124.5(3) . .
O2 C20 C18 117.8(4) . .
O3 C20 C18 117.8(4) . .
O2 C20 Zn1 52.07(16) . .
O3 C20 Zn1 73.56(19) . .
C18 C20 Zn1 163.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0208(15) .
Zn1 O2 2.039(2) .
Zn1 N2 2.1191(19) 4
Zn1 O1 2.1321(16) 5_575
Zn1 N1 2.1888(19) .
Zn1 C20 2.546(3) .
O1 C1 1.318(3) .
O1 Zn1 2.1321(16) 5_575
N1 C9 1.325(3) .
N1 C6 1.363(3) .
C1 C2 1.377(3) .
C1 C6 1.435(3) .
O2 C20 1.212(5) .
N2 C14 1.328(3) .
N2 C15 1.337(3) .
N2 Zn1 2.1191(19) 4_545
C2 C3 1.395(4) .
C2 H2B 0.9500 .
O3 C20 1.241(5) .
C3 C4 1.362(4) .
C3 H3A 0.9500 .
C4 C5 1.408(4) .
C4 H4A 0.9500 .
C5 C7 1.407(4) .
C5 C6 1.415(3) .
C7 C8 1.349(4) .
C7 H7A 0.9500 .
C8 C9 1.420(4) .
C8 H8A 0.9500 .
C9 C10 1.459(4) .
C10 C11 1.323(4) .
C10 H10A 0.9500 .
C11 C12 1.463(4) .
C11 H11A 0.9500 .
C12 C13 1.377(4) .
C12 C16 1.389(4) .
C13 C14 1.379(4) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.374(4) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.383(6) .
C17 C19 1.388(4) 5_565
C17 H3 1.03(5) .
C18 C19 1.371(5) .
C18 C20 1.535(4) .
C19 C17 1.388(4) 5_565
C19 H2 1.09(4) .
