#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:32:12 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055634.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_7055634
loop_
_publ_author_name
'Liu, Xiaobin'
'Xiao, Zhenyu'
'Huang, Ao'
'Wang, Wen'
'Zhang, Liangliang'
'Wang, Rongming'
'Sun, Daofeng'
_publ_section_title
;
 Crystal structures, topological analysis and luminescence properties of
 three coordination polymers based on a semi-rigid ligand and N-donor
 ligand linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5957
_journal_paper_doi               10.1039/C6NJ00180G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C25 H16 N O4 Zn'
_chemical_formula_sum            'C25 H16 N O4 Zn'
_chemical_formula_weight         459.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     iterative
_audit_creation_date             2016-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.161(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9468(10)
_cell_length_b                   9.1029(3)
_cell_length_c                   26.8693(10)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.7790
_cell_measurement_theta_min      4.1090
_cell_volume                     5257.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.960
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+3.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4148
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00180g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055633--7055635.cif.'
_cod_database_code               7055634
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C13(H13), C12(H12), C18(H18), C6(H6), C19(H19), C24(H24),
 C22(H22), C20(H20), C2(H2), C17(H17), C21(H21), C10(H10), C9(H9), C7(H7)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zn1 Zn 0.24399(2) 0.02430(4) 0.27174(2) 0.03131(16) Uani 1 1 d .
O1 O 0.24010(9) 0.0804(2) 0.19955(7) 0.0301(4) Uani 1 1 d .
O2 O 0.23938(9) 0.3106(2) 0.22493(7) 0.0275(4) Uani 1 1 d .
O4 O 0.35409(11) 0.1100(3) 0.31988(9) 0.0474(6) Uani 1 1 d .
O3 O 0.27774(11) 0.1343(3) 0.34318(9) 0.0457(6) Uani 1 1 d .
C25 C 0.11564(12) -0.0921(3) 0.24400(12) 0.0335(6) Uani 1 1 d .
H25 H 0.1313 -0.1781 0.2363 0.040 Uiso 1 1 calc R
N1 N 0.15169(10) 0.0277(3) 0.25844(9) 0.0284(5) Uani 1 1 d .
C3 C 0.24789(15) 0.1728(3) 0.10396(11) 0.0362(6) Uani 1 1 d .
H3 H 0.2504 0.0734 0.1126 0.043 Uiso 1 1 calc R
C13 C 0.42713(14) 0.2990(3) 0.41112(11) 0.0373(6) Uani 1 1 d .
H13 H 0.4465 0.2586 0.3910 0.045 Uiso 1 1 calc R
C12 C 0.37005(16) 0.2613(4) 0.39723(14) 0.0480(8) Uani 1 1 d .
H12 H 0.3509 0.2993 0.4179 0.058 Uiso 1 1 calc R
C14 C 0.46409(12) 0.4018(3) 0.45680(11) 0.0312(6) Uani 1 1 d .
C23 C 0.03162(12) 0.0338(3) 0.25117(11) 0.0296(6) Uani 1 1 d .
C16 C 0.46074(12) 0.5526(3) 0.44629(11) 0.0320(6) Uani 1 1 d .
C1 C 0.24072(11) 0.2164(3) 0.19111(9) 0.0246(5) Uani 1 1 d .
C18 C 0.42092(19) 0.7579(4) 0.38232(14) 0.0583(10) Uani 1 1 d .
H18 H 0.3963 0.7933 0.3468 0.070 Uiso 1 1 calc R
C6 C 0.15646(16) 0.0594(4) 0.00124(13) 0.0455(7) Uani 1 1 d .
H6 H 0.1560 0.0349 0.0347 0.055 Uiso 1 1 calc R
C4 C 0.25005(14) 0.2140(3) 0.05128(11) 0.0337(6) Uani 1 1 d .
C15 C 0.50327(13) 0.3478(3) 0.51002(12) 0.0348(6) Uani 1 1 d .
C19 C 0.4560(3) 0.8561(4) 0.42533(17) 0.0779(16) Uani 1 1 d .
H19 H 0.4544 0.9563 0.4181 0.093 Uiso 1 1 calc R
C24 C 0.05616(13) -0.0936(3) 0.24000(12) 0.0356(6) Uani 1 1 d .
H24 H 0.0326 -0.1793 0.2299 0.043 Uiso 1 1 calc R
C22 C 0.06847(14) 0.1594(3) 0.26448(14) 0.0393(7) Uani 1 1 d .
H22 H 0.0533 0.2478 0.2710 0.047 Uiso 1 1 calc R
C11 C 0.33281(15) 0.1604(3) 0.35006(11) 0.0384(7) Uani 1 1 d .
C20 C 0.4920(2) 0.8057(4) 0.47710(14) 0.0614(12) Uani 1 1 d .
H20 H 0.5143 0.8725 0.5051 0.074 Uiso 1 1 calc R
C2 C 0.24273(14) 0.2649(3) 0.13917(11) 0.0337(6) Uani 1 1 d .
H2 H 0.2402 0.3649 0.1313 0.040 Uiso 1 1 calc R
C17 C 0.42310(14) 0.6122(4) 0.39267(12) 0.0411(7) Uani 1 1 d .
H17 H 0.3993 0.5489 0.3640 0.049 Uiso 1 1 calc R
C21 C 0.12779(14) 0.1518(3) 0.26797(13) 0.0389(7) Uani 1 1 d .
H21 H 0.1521 0.2363 0.2773 0.047 Uiso 1 1 calc R
C8 C 0.29614(14) 0.3077(3) 0.05077(11) 0.0357(6) Uani 1 1 d .
C5 C 0.20393(14) 0.1551(3) 0.00144(11) 0.0342(6) Uani 1 1 d .
C10 C 0.3890(2) 0.4548(6) 0.09792(16) 0.0634(11) Uani 1 1 d .
H10 H 0.4207 0.4897 0.1308 0.076 Uiso 1 1 calc R
C9 C 0.34503(16) 0.3661(5) 0.09966(12) 0.0497(9) Uani 1 1 d .
H9 H 0.3466 0.3421 0.1339 0.060 Uiso 1 1 calc R
C7 C 0.38739(19) 0.4956(5) 0.04619(17) 0.0573(10) Uani 1 1 d .
H7 H 0.4168 0.5607 0.0453 0.069 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 O2 102.75(8) . 4_545
O1 Zn1 O3 129.91(9) . .
O1 Zn1 N1 104.01(9) . .
O1 Zn1 C11 110.25(9) . .
O2 Zn1 O3 117.53(9) 4_545 .
O2 Zn1 N1 101.53(9) 4_545 .
O2 Zn1 C11 111.16(9) 4_545 .
O3 Zn1 N1 96.16(10) . .
O3 Zn1 C11 29.21(11) . .
N1 Zn1 C11 124.76(10) . .
C1 O1 Zn1 115.68(16) . .
C1 O2 Zn1 129.25(16) . 4
C11 O3 Zn1 100.8(2) . .
N1 C25 C24 122.8(3) . .
C25 N1 Zn1 122.65(19) . .
C25 N1 C21 117.8(2) . .
C21 N1 Zn1 119.39(19) . .
C2 C3 C4 125.5(3) . .
C12 C13 C14 125.0(3) . .
C13 C12 C11 124.4(3) . .
C16 C14 C13 119.5(2) . .
C16 C14 C15 120.1(2) . .
C15 C14 C13 120.4(3) . .
C24 C23 C23 120.67(17) . 2
C24 C23 C22 117.4(3) . .
C22 C23 C23 121.96(18) . 2
C14 C16 C15 119.8(3) . 5_666
C14 C16 C17 122.2(3) . .
C17 C16 C15 118.0(3) . 5_666
O1 C1 O2 122.2(2) . .
O1 C1 C2 118.0(2) . .
O2 C1 C2 119.8(2) . .
C17 C18 C19 119.9(3) . .
C7 C6 C5 121.3(3) 7 .
C8 C4 C3 121.4(3) . .
C8 C4 C5 120.8(2) . .
C5 C4 C3 117.8(3) . .
C14 C15 C16 120.1(3) . 5_666
C14 C15 C20 122.2(3) . 5_666
C20 C15 C16 117.7(3) 5_666 5_666
C20 C19 C18 120.5(3) . .
C25 C24 C23 119.7(3) . .
C21 C22 C23 119.5(3) . .
O4 C11 Zn1 73.21(16) . .
O4 C11 O3 122.9(3) . .
O4 C11 C12 121.6(3) . .
O3 C11 Zn1 49.95(13) . .
O3 C11 C12 115.4(3) . .
C12 C11 Zn1 164.0(3) . .
C19 C20 C15 121.7(3) . 5_666
C3 C2 C1 122.7(3) . .
C18 C17 C16 122.1(3) . .
N1 C21 C22 122.7(3) . .
C4 C8 C5 119.3(3) . 7
C4 C8 C9 123.4(3) . .
C9 C8 C5 117.3(3) . 7
C6 C5 C8 118.6(3) . 7
C4 C5 C6 121.5(3) . .
C4 C5 C8 119.9(3) . 7
C9 C10 C7 120.4(3) . .
C10 C9 C8 122.1(3) . .
C6 C7 C10 120.3(4) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9679(18) .
Zn1 O2 1.9799(19) 4_545
Zn1 O3 1.993(2) .
Zn1 N1 2.078(2) .
Zn1 C11 2.557(3) .
O1 C1 1.260(3) .
O2 Zn1 1.9799(19) 4
O2 C1 1.260(3) .
O4 C11 1.221(4) .
O3 C11 1.270(4) .
C25 N1 1.337(4) .
C25 C24 1.380(4) .
N1 C21 1.341(4) .
C3 C4 1.487(3) .
C3 C2 1.310(4) .
C13 C12 1.294(5) .
C13 C14 1.486(4) .
C12 C11 1.500(4) .
C14 C16 1.396(4) .
C14 C15 1.409(4) .
C23 C23 1.488(5) 2
C23 C24 1.391(4) .
C23 C22 1.392(4) .
C16 C15 1.432(4) 5_666
C16 C17 1.428(4) .
C1 C2 1.485(3) .
C18 C19 1.409(5) .
C18 C17 1.351(5) .
C6 C5 1.430(5) .
C6 C7 1.341(5) 7
C4 C8 1.399(4) .
C4 C5 1.413(4) .
C15 C16 1.432(4) 5_666
C15 C20 1.432(4) 5_666
C19 C20 1.353(5) .
C22 C21 1.383(4) .
C20 C15 1.432(4) 5_666
C8 C5 1.442(4) 7
C8 C9 1.422(4) .
C5 C8 1.442(4) 7
C10 C9 1.345(6) .
C10 C7 1.422(6) .
C7 C6 1.341(5) 7
