#------------------------------------------------------------------------------
#$Date: 2020-11-29 05:05:07 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241601.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_7241601
loop_
_publ_author_name
'Liu, Guocheng'
'Han, Shengwei'
'Gao, Yue'
'Xu, Na'
'Wang, Xiuli'
'Chen, Baokuan'
_publ_section_title
;
 Multifunctional fluorescence responses of phenyl-amide-bridged d10
 coordination polymers structurally regulated by dicarboxylates and metal
 ions
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7952
_journal_page_last               7961
_journal_paper_doi               10.1039/D0CE01351J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C28 H22 N4 O6 Zn'
_chemical_formula_weight         575.87
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
;
2020-01-07 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2681(10)
_cell_length_b                   10.0831(3)
_cell_length_c                   22.0305(8)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.81
_cell_volume                     4987.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17990
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.8599
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+5.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                5155
_reflns_number_total             6251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01351j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7241601
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.796310(10) 0.15690(2) 0.736259(12) 0.03043(8) Uani 1 1 d . . .
O1 O 0.57260(7) -0.01024(16) 0.41378(9) 0.0461(4) Uani 1 1 d . . .
N1 N 0.76935(7) 0.07068(16) 0.63133(9) 0.0332(3) Uani 1 1 d . . .
C1 C 0.72669(9) -0.02207(19) 0.59705(11) 0.0322(4) Uani 1 1 d . . .
H1A H 0.7092 -0.0419 0.6209 0.039 Uiso 1 1 d R . .
O2 O 0.89965(7) -0.00986(16) 1.04448(9) 0.0475(4) Uani 1 1 d . . .
N2 N 0.61689(8) -0.16924(17) 0.50674(11) 0.0387(4) Uani 1 1 d . . .
H2A H 0.6174 -0.2161 0.5419 0.046 Uiso 1 1 d R . .
C2 C 0.70644(9) -0.0910(2) 0.52940(11) 0.0347(4) Uani 1 1 d . . .
N3 N 0.86311(7) 0.03016(17) 0.82418(9) 0.0340(3) Uani 1 1 d . . .
O3 O 0.77631(8) 0.21407(18) 0.82795(12) 0.0562(4) Uani 1 1 d . . .
C3 C 0.73164(11) -0.0601(3) 0.49551(13) 0.0509(6) Uani 1 1 d . . .
H3A H 0.7187 -0.1048 0.4483 0.061 Uiso 1 1 d R . .
N4 N 0.91294(8) -0.22769(17) 1.03916(9) 0.0384(4) Uani 1 1 d . . .
H4A H 0.9324 -0.3022 1.0664 0.046 Uiso 1 1 d R . .
O4 O 0.72212(7) 0.09786(17) 0.71857(9) 0.0451(4) Uani 1 1 d . . .
C4 C 0.77546(12) 0.0359(3) 0.52974(15) 0.0625(7) Uani 1 1 d . . .
H4B H 0.7933 0.0584 0.5068 0.075 Uiso 1 1 d R . .
O5 O 0.64082(8) -0.20278(16) 0.73776(10) 0.0611(5) Uani 1 1 d . . .
C5 C 0.79332(11) 0.0985(3) 0.59739(14) 0.0505(6) Uani 1 1 d . . .
H5A H 0.8241 0.1643 0.6213 0.061 Uiso 1 1 d R . .
O6 O 0.73151(9) -0.13331(17) 0.81739(14) 0.0643(6) Uani 1 1 d . . .
C6 C 0.66003(10) -0.1982(2) 0.49620(13) 0.0415(5) Uani 1 1 d . . .
H6A H 0.6395 -0.2087 0.4408 0.050 Uiso 1 1 d R . .
H6B H 0.6795 -0.2805 0.5220 0.050 Uiso 1 1 d R . .
C7 C 0.57679(9) -0.0724(2) 0.46541(11) 0.0354(4) Uani 1 1 d . . .
C8 C 0.53778(8) -0.0387(2) 0.48491(11) 0.0345(4) Uani 1 1 d . . .
C9 C 0.55413(9) -0.0598(2) 0.55890(11) 0.0419(5) Uani 1 1 d . . .
H9A H 0.5918 -0.1002 0.6002 0.050 Uiso 1 1 d R . .
C10 C 0.51670(9) -0.0226(2) 0.57359(12) 0.0419(5) Uani 1 1 d . . .
H10A H 0.5347 -0.0437 0.6273 0.063 Uiso 1 1 d R . .
C11 C 0.91762(9) 0.0240(2) 0.84569(12) 0.0388(4) Uani 1 1 d . . .
H11A H 0.9272 0.0826 0.8209 0.047 Uiso 1 1 d R . .
C12 C 0.95972(10) -0.0652(3) 0.90143(14) 0.0464(5) Uani 1 1 d . . .
H12A H 0.9984 -0.0687 0.9160 0.056 Uiso 1 1 d R . .
C13 C 0.94606(10) -0.1495(2) 0.93735(13) 0.0429(5) Uani 1 1 d . . .
H13A H 0.9751 -0.2123 0.9762 0.052 Uiso 1 1 d R . .
C14 C 0.89065(9) -0.14304(19) 0.91680(11) 0.0333(4) Uani 1 1 d . . .
C15 C 0.85059(9) -0.0518(2) 0.85958(11) 0.0336(4) Uani 1 1 d . . .
H15A H 0.8129 -0.0472 0.8449 0.040 Uiso 1 1 calc R . .
C16 C 0.87176(9) -0.2304(2) 0.95274(11) 0.0395(5) Uani 1 1 d . . .
H16A H 0.8334 -0.2012 0.9338 0.047 Uiso 1 1 d R . .
H16B H 0.8676 -0.3199 0.9350 0.047 Uiso 1 1 d R . .
C17 C 0.92217(8) -0.1158(2) 1.07853(11) 0.0328(4) Uani 1 1 d . . .
C18 C 0.96277(8) -0.12425(19) 1.16736(11) 0.0308(4) Uani 1 1 d . . .
C19 C 0.98088(10) -0.0058(2) 1.20864(12) 0.0383(4) Uani 1 1 d . . .
H19B H 1.0023 0.0446 1.1971 0.058 Uiso 1 1 d R . .
C20 C 0.98184(10) -0.2434(2) 1.20869(12) 0.0398(5) Uani 1 1 d . . .
H20B H 0.9477 -0.2931 1.1928 0.060 Uiso 1 1 d R . .
C21 C 0.73069(9) 0.14976(18) 0.77738(12) 0.0339(4) Uani 1 1 d . . .
C22 C 0.68143(8) 0.13929(18) 0.78195(10) 0.0281(4) Uani 1 1 d . . .
C23 C 0.65993(9) 0.2587(2) 0.78650(12) 0.0360(4) Uani 1 1 d . . .
H23A H 0.6778 0.3405 0.7889 0.043 Uiso 1 1 d R . .
C24 C 0.61305(10) 0.2608(2) 0.78759(13) 0.0437(5) Uani 1 1 d . . .
H24A H 0.5981 0.3438 0.7898 0.052 Uiso 1 1 d R . .
C25 C 0.58782(10) 0.1441(2) 0.78519(14) 0.0448(5) Uani 1 1 d . . .
H25A H 0.5560 0.1455 0.7872 0.054 Uiso 1 1 d R . .
C26 C 0.60868(9) 0.0249(2) 0.78090(12) 0.0377(4) Uani 1 1 d . . .
H26A H 0.5904 -0.0563 0.7785 0.045 Uiso 1 1 d R . .
C27 C 0.65552(8) 0.02074(18) 0.77909(10) 0.0282(4) Uani 1 1 d . . .
C28 C 0.67764(10) -0.1126(2) 0.77817(12) 0.0365(4) Uani 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 0.0033 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
_geom_angle_publ_flag
O4 Zn1 N3 104.37(6) . . ?
O4 Zn1 O5 153.55(7) . 4_656 ?
N3 Zn1 O5 91.40(7) . 4_656 ?
O4 Zn1 N1 93.85(6) . . ?
N3 Zn1 N1 103.64(7) . . ?
O5 Zn1 N1 103.03(7) 4_656 . ?
O4 Zn1 O6 100.84(6) . 4_656 ?
N3 Zn1 O6 148.43(7) . 4_656 ?
O5 Zn1 O6 58.50(6) 4_656 4_656 ?
N1 Zn1 O6 93.21(7) . 4_656 ?
O4 Zn1 C28 128.01(7) . 4_656 ?
N3 Zn1 C28 120.09(7) . 4_656 ?
O5 Zn1 C28 29.35(7) 4_656 4_656 ?
N1 Zn1 C28 99.98(6) . 4_656 ?
O6 Zn1 C28 29.17(6) 4_656 4_656 ?
O4 Zn1 C21 28.50(6) . . ?
N3 Zn1 C21 96.98(6) . . ?
O5 Zn1 C21 129.91(8) 4_656 . ?
N1 Zn1 C21 122.31(7) . . ?
O6 Zn1 C21 96.17(6) 4_656 . ?
C28 Zn1 C21 114.79(6) 4_656 . ?
C1 N1 C5 117.58(18) . . ?
C1 N1 Zn1 117.85(12) . . ?
C5 N1 Zn1 124.53(15) . . ?
N1 C1 C2 123.86(18) . . ?
C7 N2 C6 120.74(18) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C6 121.82(19) . . ?
C1 C2 C6 120.77(18) . . ?
C15 N3 C11 118.22(17) . . ?
C15 N3 Zn1 118.39(13) . . ?
C11 N3 Zn1 123.36(14) . . ?
C2 C3 C4 119.6(2) . . ?
C17 N4 C16 120.95(17) . . ?
C21 O4 Zn1 101.37(14) . . ?
C5 C4 C3 119.2(2) . . ?
C28 O5 Zn1 95.32(15) . 4_646 ?
N1 C5 C4 122.4(2) . . ?
C28 O6 Zn1 85.66(14) . 4_646 ?
N2 C6 C2 112.55(17) . . ?
O1 C7 N2 121.5(2) . . ?
O1 C7 C8 120.49(19) . . ?
N2 C7 C8 117.94(18) . . ?
C9 C8 C10 118.72(19) . 5_656 ?
C9 C8 C7 123.45(18) . . ?
C10 C8 C7 117.77(18) 5_656 . ?
C10 C9 C8 120.43(19) . . ?
C9 C10 C8 120.85(19) . 5_656 ?
N3 C11 C12 121.75(19) . . ?
C11 C12 C13 119.4(2) . . ?
C14 C13 C12 119.59(19) . . ?
C13 C14 C15 117.53(19) . . ?
C13 C14 C16 123.43(18) . . ?
C15 C14 C16 119.04(18) . . ?
N3 C15 C14 123.54(18) . . ?
N4 C16 C14 113.55(17) . . ?
O2 C17 N4 122.09(18) . . ?
O2 C17 C18 120.74(19) . . ?
N4 C17 C18 117.16(17) . . ?
C19 C18 C20 119.46(18) . . ?
C19 C18 C17 117.08(17) . . ?
C20 C18 C17 123.45(18) . . ?
C18 C19 C19 120.33(11) . 2_757 ?
C18 C20 C20 120.17(11) . 2_757 ?
O3 C21 O4 121.93(19) . . ?
O3 C21 C22 120.00(18) . . ?
O4 C21 C22 117.94(18) . . ?
O3 C21 Zn1 71.82(12) . . ?
O4 C21 Zn1 50.13(10) . . ?
C22 C21 Zn1 167.20(14) . . ?
C23 C22 C27 119.14(17) . . ?
C23 C22 C21 116.03(17) . . ?
C27 C22 C21 124.79(16) . . ?
C24 C23 C22 120.79(19) . . ?
C25 C24 C23 120.01(19) . . ?
C24 C25 C26 119.98(19) . . ?
C25 C26 C27 120.9(2) . . ?
C22 C27 C26 119.20(17) . . ?
C22 C27 C28 122.85(16) . . ?
C26 C27 C28 117.88(18) . . ?
O6 C28 O5 120.4(2) . . ?
O6 C28 C27 120.74(19) . . ?
O5 C28 C27 118.81(19) . . ?
O6 C28 Zn1 65.17(12) . 4_646 ?
O5 C28 Zn1 55.33(11) . 4_646 ?
C27 C28 Zn1 173.90(16) . 4_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.0336(16) . ?
Zn1 N3 2.0853(16) . ?
Zn1 O5 2.0891(19) 4_656 ?
Zn1 N1 2.0933(16) . ?
Zn1 O6 2.302(2) 4_656 ?
Zn1 C28 2.529(2) 4_656 ?
Zn1 C21 2.5974(19) . ?
O1 C7 1.234(2) . ?
N1 C1 1.340(3) . ?
N1 C5 1.342(3) . ?
C1 C2 1.387(3) . ?
O2 C17 1.226(2) . ?
N2 C7 1.338(3) . ?
N2 C6 1.452(3) . ?
C2 C3 1.380(3) . ?
C2 C6 1.507(3) . ?
N3 C15 1.339(2) . ?
N3 C11 1.343(3) . ?
O3 C21 1.239(3) . ?
C3 C4 1.382(4) . ?
N4 C17 1.341(3) . ?
N4 C16 1.461(2) . ?
O4 C21 1.264(2) . ?
C4 C5 1.376(4) . ?
O5 C28 1.245(3) . ?
O5 Zn1 2.0891(18) 4_646 ?
O6 C28 1.236(3) . ?
O6 Zn1 2.3021(19) 4_646 ?
C7 C8 1.494(3) . ?
C8 C9 1.389(3) . ?
C8 C10 1.396(3) 5_656 ?
C9 C10 1.379(3) . ?
C10 C8 1.396(3) 5_656 ?
C11 C12 1.376(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.383(3) . ?
C14 C16 1.507(3) . ?
C17 C18 1.505(3) . ?
C18 C19 1.384(3) . ?
C18 C20 1.390(3) . ?
C19 C19 1.399(4) 2_757 ?
C20 C20 1.400(4) 2_757 ?
C21 C22 1.512(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.372(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.497(3) . ?
C28 Zn1 2.529(2) 4_646 ?
