#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032804.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_7032804
loop_
_publ_author_name
'Zhang, Liyan'
'Sun, Liying'
'Li, Xinyuan'
'Tian, Yulan'
'Yuan, Guozan'
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.5(C80 H56 N12 O4 Zn2), 0.35(C H4 O)'
_chemical_formula_sum            'C40.35 H29.38 N6 O2.35 Zn'
_chemical_formula_weight         701.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.820(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9164(17)
_cell_length_b                   10.2951(14)
_cell_length_c                   14.240(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1732.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9981
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.522
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0407
_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)+(0.0153P)²+3.0654P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3285
_reflns_number_total             3948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_database_code               7032804
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_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_max   0.870
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O2)=Sof(H2)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20)
3.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.5000 0.0000 0.01645(11) Uani 1 2 d S T P
O1 O 0.57978(14) 0.58570(15) -0.07974(13) 0.0183(3) Uani 1 1 d . . .
N1 N 0.66000(17) 0.38336(19) 0.04991(15) 0.0210(4) Uani 1 1 d . . .
C1 C 0.6390(3) 0.2500(3) 0.1826(3) 0.0465(9) Uani 1 1 d . . .
H1A H 0.5655 0.2940 0.1581 0.070 Uiso 1 1 calc GR . .
H1B H 0.6851 0.2773 0.2532 0.070 Uiso 1 1 calc GR . .
H1C H 0.6275 0.1558 0.1809 0.070 Uiso 1 1 calc GR . .
N2 N 1.0925(3) 0.1475(3) -0.1556(4) 0.0754(12) Uani 1 1 d . . .
C2 C 0.6984(2) 0.2849(3) 0.1150(2) 0.0320(6) Uani 1 1 d . . .
N3 N 0.57619(17) 0.85644(19) -0.37411(16) 0.0210(4) Uani 1 1 d . . .
C3 C 0.7959(3) 0.2142(3) 0.1221(3) 0.0457(9) Uani 1 1 d . . .
H3 H 0.8240 0.1460 0.1708 0.055 Uiso 1 1 calc R . .
C4 C 0.8489(3) 0.2437(3) 0.0599(2) 0.0399(7) Uani 1 1 d . . .
H4 H 0.9141 0.1961 0.0654 0.048 Uiso 1 1 calc R . .
C5 C 0.8079(2) 0.3449(2) -0.01344(19) 0.0238(5) Uani 1 1 d . . .
C6 C 0.7141(2) 0.4156(2) -0.01258(17) 0.0187(4) Uani 1 1 d . . .
C7 C 0.66818(19) 0.52622(19) -0.07949(17) 0.0159(4) Uani 1 1 d . . .
C8 C 0.72159(19) 0.5610(2) -0.14464(18) 0.0183(4) Uani 1 1 d . . .
C9 C 0.81457(19) 0.4884(2) -0.14444(17) 0.0199(4) Uani 1 1 d . . .
H9 H 0.8491 0.5148 -0.1890 0.024 Uiso 1 1 calc R . .
C10 C 0.8578(2) 0.3812(2) -0.08275(19) 0.0227(5) Uani 1 1 d . . .
C11 C 0.9428(2) 0.2995(3) -0.1004(2) 0.0290(6) Uani 1 1 d . . .
C12 C 0.9298(3) 0.1660(3) -0.1143(3) 0.0474(9) Uani 1 1 d . . .
H12 H 0.8697 0.1232 -0.1046 0.057 Uiso 1 1 calc R . .
C13 C 1.0045(4) 0.0950(4) -0.1421(4) 0.0697(13) Uani 1 1 d . . .
H13 H 0.9924 0.0041 -0.1522 0.084 Uiso 1 1 calc R . .
C14 C 1.1054(3) 0.2756(4) -0.1410(3) 0.0581(10) Uani 1 1 d . . .
H14 H 1.1674 0.3155 -0.1494 0.070 Uiso 1 1 calc R . .
C15 C 1.0344(2) 0.3545(3) -0.1144(2) 0.0373(7) Uani 1 1 d . . .
H15 H 1.0480 0.4453 -0.1058 0.045 Uiso 1 1 calc R . .
C16 C 0.67316(19) 0.6647(2) -0.22195(19) 0.0194(5) Uani 1 1 d . . .
C17 C 0.6365(2) 0.7845(2) -0.1998(2) 0.0284(6) Uani 1 1 d . . .
H17 H 0.6441 0.8031 -0.1320 0.034 Uiso 1 1 calc R . .
C18 C 0.5895(2) 0.8753(2) -0.2766(2) 0.0292(6) Uani 1 1 d . . .
H18 H 0.5652 0.9557 -0.2596 0.035 Uiso 1 1 calc R . .
C19 C 0.6110(2) 0.7423(2) -0.39553(19) 0.0234(5) Uani 1 1 d . . .
H19 H 0.6023 0.7265 -0.4641 0.028 Uiso 1 1 calc R . .
C20 C 0.6591(2) 0.6462(2) -0.32320(19) 0.0225(5) Uani 1 1 d . . .
H20 H 0.6827 0.5670 -0.3427 0.027 Uiso 1 1 calc R . .
O2 O 0.7306(11) 1.0180(13) -0.0454(12) 0.052(5) Uani 0.173(6) 1 d . . .
H2 H 0.7392 0.9419 -0.0222 0.078 Uiso 0.173(6) 1 calc R . .
C1A C 0.6223(16) 1.0632(16) -0.0603(17) 0.043(5) Uani 0.173(6) 1 d . . .
H1AA H 0.5653 1.0196 -0.1200 0.064 Uiso 0.173(6) 1 calc GR . .
H1AB H 0.6183 1.1572 -0.0722 0.064 Uiso 0.173(6) 1 calc GR . .
H1AC H 0.6080 1.0443 0.0008 0.064 Uiso 0.173(6) 1 calc GR . .
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 180.0 . 3_665
O1 Zn1 N1 78.34(7) 3_665 3_665
O1 Zn1 N1 78.34(7) . .
O1 Zn1 N1 101.66(7) 3_665 .
O1 Zn1 N1 101.66(7) . 3_665
O1 Zn1 N3 90.16(7) . 4_576
O1 Zn1 N3 89.84(7) 3_665 4_576
O1 Zn1 N3 89.84(7) . 2_644
O1 Zn1 N3 90.16(7) 3_665 2_644
N1 Zn1 N1 180.0 . 3_665
N3 Zn1 N1 92.82(7) 4_576 .
N3 Zn1 N1 92.82(7) 2_644 3_665
N3 Zn1 N1 87.18(7) 2_644 .
N3 Zn1 N1 87.18(7) 4_576 3_665
N3 Zn1 N3 180.00(7) 4_576 2_644
C7 O1 Zn1 116.22(13) . .
C2 N1 Zn1 131.82(17) . .
C2 N1 C6 119.5(2) . .
C6 N1 Zn1 108.03(14) . .
C14 N2 C13 115.8(3) . .
N1 C2 C1 119.2(2) . .
N1 C2 C3 120.7(2) . .
C3 C2 C1 120.0(2) . .
C18 N3 Zn1 124.60(16) . 2_654
C19 N3 Zn1 118.72(16) . 2_654
C19 N3 C18 116.7(2) . .
C4 C3 C2 120.4(3) . .
C3 C4 C5 120.6(2) . .
C4 C5 C10 124.2(2) . .
C6 C5 C4 115.9(2) . .
C6 C5 C10 119.8(2) . .
N1 C6 C5 122.8(2) . .
N1 C6 C7 115.8(2) . .
C5 C6 C7 121.4(2) . .
O1 C7 C6 119.99(19) . .
O1 C7 C8 123.0(2) . .
C8 C7 C6 117.0(2) . .
C7 C8 C9 120.4(2) . .
C7 C8 C16 120.1(2) . .
C9 C8 C16 119.1(2) . .
C10 C9 C8 123.3(2) . .
C5 C10 C11 122.7(2) . .
C9 C10 C5 118.0(2) . .
C9 C10 C11 118.8(2) . .
C12 C11 C10 122.0(2) . .
C12 C11 C15 116.3(3) . .
C15 C11 C10 121.5(3) . .
C11 C12 C13 120.2(3) . .
N2 C13 C12 123.7(3) . .
N2 C14 C15 124.5(3) . .
C14 C15 C11 119.5(3) . .
C17 C16 C8 123.2(2) . .
C20 C16 C8 120.8(2) . .
C20 C16 C17 116.0(2) . .
C18 C17 C16 119.9(2) . .
N3 C18 C17 123.6(2) . .
N3 C19 C20 123.4(2) . .
C19 C20 C16 120.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0186(15) .
Zn1 O1 2.0187(15) 3_665
Zn1 N1 2.243(2) 3_665
Zn1 N1 2.243(2) .
Zn1 N3 2.223(2) 4_576
Zn1 N3 2.223(2) 2_644
O1 C7 1.294(3) .
N1 C2 1.327(3) .
N1 C6 1.375(3) .
C1 C2 1.498(4) .
N2 C13 1.341(5) .
N2 C14 1.335(5) .
C2 C3 1.422(4) .
N3 Zn1 2.223(2) 2_654
N3 C18 1.342(3) .
N3 C19 1.337(3) .
C3 C4 1.355(4) .
C4 C5 1.418(4) .
C5 C6 1.418(3) .
C5 C10 1.429(3) .
C6 C7 1.449(3) .
C7 C8 1.408(3) .
C8 C9 1.413(3) .
C8 C16 1.478(3) .
C9 C10 1.381(3) .
C10 C11 1.483(3) .
C11 C12 1.388(4) .
C11 C15 1.397(4) .
C12 C13 1.390(4) .
C14 C15 1.386(4) .
C16 C17 1.402(3) .
C16 C20 1.392(3) .
C17 C18 1.380(3) .
C19 C20 1.382(3) .
O2 C1A 1.41(2) .
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
_geom_torsion_site_symmetry_1
Zn1 O1 C7 C6 -8.8(3) .
Zn1 O1 C7 C8 169.02(17) .
Zn1 N1 C2 C1 -10.6(4) .
Zn1 N1 C2 C3 170.5(2) .
Zn1 N1 C6 C5 -169.33(19) .
Zn1 N1 C6 C7 9.8(2) .
Zn1 N3 C18 C17 179.7(2) 2_654
Zn1 N3 C19 C20 -179.77(19) 2_654
O1 C7 C8 C9 -176.9(2) .
O1 C7 C8 C16 -3.7(3) .
N1 C2 C3 C4 -2.2(5) .
N1 C6 C7 O1 -1.8(3) .
N1 C6 C7 C8 -179.7(2) .
C1 C2 C3 C4 178.8(4) .
N2 C14 C15 C11 0.6(6) .
C2 N1 C6 C5 2.3(4) .
C2 N1 C6 C7 -178.6(2) .
C2 C3 C4 C5 -0.2(6) .
N3 C19 C20 C16 0.3(4) .
C3 C4 C5 C6 3.4(5) .
C3 C4 C5 C10 -179.2(3) .
C4 C5 C6 N1 -4.5(4) .
C4 C5 C6 C7 176.4(2) .
C4 C5 C10 C9 -174.9(3) .
C4 C5 C10 C11 13.2(4) .
C5 C6 C7 O1 177.4(2) .
C5 C6 C7 C8 -0.6(3) .
C5 C10 C11 C12 44.5(4) .
C5 C10 C11 C15 -142.1(3) .
C6 N1 C2 C1 -179.8(3) .
C6 N1 C2 C3 1.2(4) .
C6 C5 C10 C9 2.5(4) .
C6 C5 C10 C11 -169.5(2) .
C6 C7 C8 C9 0.9(3) .
C6 C7 C8 C16 174.2(2) .
C7 C8 C9 C10 0.4(4) .
C7 C8 C16 C17 46.5(3) .
C7 C8 C16 C20 -132.0(2) .
C8 C9 C10 C5 -2.1(4) .
C8 C9 C10 C11 170.1(2) .
C8 C16 C17 C18 -178.3(2) .
C8 C16 C20 C19 178.3(2) .
C9 C8 C16 C17 -140.2(2) .
C9 C8 C16 C20 41.3(3) .
C9 C10 C11 C12 -127.4(3) .
C9 C10 C11 C15 46.0(4) .
C10 C5 C6 N1 177.9(2) .
C10 C5 C6 C7 -1.2(4) .
C10 C11 C12 C13 172.7(4) .
C10 C11 C15 C14 -173.5(3) .
C11 C12 C13 N2 1.1(7) .
C12 C11 C15 C14 0.2(5) .
C13 N2 C14 C15 -0.5(7) .
C14 N2 C13 C12 -0.4(7) .
C15 C11 C12 C13 -1.0(5) .
C16 C8 C9 C10 -172.9(2) .
C16 C17 C18 N3 -0.1(4) .
C17 C16 C20 C19 -0.3(4) .
C18 N3 C19 C20 -0.2(4) .
C19 N3 C18 C17 0.1(4) .
C20 C16 C17 C18 0.2(4) .
