#------------------------------------------------------------------------------
#$Date: 2020-11-29 05:05:07 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241603.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_7241603
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 H24 N4 O7 Zn'
_chemical_formula_weight         593.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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                113.334(2)
_cell_angle_beta                 103.141(2)
_cell_angle_gamma                102.592(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6024(8)
_cell_length_b                   11.8975(11)
_cell_length_c                   13.2665(12)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.78
_cell_volume                     1272.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8691
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.8618
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4232
_reflns_number_total             5650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01351j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      'P-1   '
_cod_database_code               7241603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.15256(3) 0.16467(3) 0.67291(3) 0.03446(11) Uani 1 1 d . . .
N1 N 0.2253(2) 0.3038(2) 0.8474(2) 0.0354(5) Uani 1 1 d . . .
O1 O 0.3284(2) 0.1118(2) 0.6630(2) 0.0480(6) Uani 1 1 d . . .
C1 C 0.3313(3) 0.3035(3) 0.9335(3) 0.0437(7) Uani 1 1 d . . .
H1A H 0.3691 0.2323 0.9137 0.052 Uiso 1 1 d R . .
O1W O 0.2894(3) 0.6138(3) 0.3366(3) 0.0829(8) Uani 1 1 d . . .
H2WA H 0.2380 0.6615 0.3286 0.100 Uiso 1 1 d R . .
O2 O 0.2349(2) -0.0439(2) 0.7043(2) 0.0566(6) Uani 1 1 d . . .
N2 N 0.1871(2) 0.2882(2) 0.60283(19) 0.0325(5) Uani 1 1 d . . .
C2 C 0.3851(4) 0.4008(3) 1.0469(3) 0.0513(8) Uani 1 1 d . . .
H2A H 0.4617 0.3988 1.1064 0.062 Uiso 1 1 d R . .
O3 O 0.9538(2) 0.0425(2) 0.62598(19) 0.0444(5) Uani 1 1 d . . .
N3 N 0.2625(3) 0.7357(2) 1.0327(2) 0.0432(6) Uani 1 1 d . . .
H3A H 0.2985 0.8053 1.1043 0.052 Uiso 1 1 d R . .
C3 C 0.3290(4) 0.5027(3) 1.0745(3) 0.0499(8) Uani 1 1 d . . .
H3B H 0.3634 0.5706 1.1538 0.060 Uiso 1 1 d R . .
N4 N -0.0418(2) 0.2397(2) 0.26366(18) 0.0320(5) Uani 1 1 d . . .
H4A H -0.1112 0.1634 0.2446 0.038 Uiso 1 1 d R . .
C4 C 0.2213(3) 0.5046(3) 0.9876(3) 0.0367(6) Uani 1 1 d . . .
O4 O 0.8633(2) 0.2041(2) 0.6623(2) 0.0639(7) Uani 1 1 d . . .
O5 O 0.1262(3) 0.3452(2) 0.2095(2) 0.0635(7) Uani 1 1 d . . .
C5 C 0.1729(3) 0.4033(3) 0.8754(3) 0.0361(6) Uani 1 1 d . . .
H5A H 0.0966 0.4036 0.8146 0.043 Uiso 1 1 d R . .
O6 O 0.2757(2) 0.6512(2) 0.85241(18) 0.0480(5) Uani 1 1 d . . .
C6 C 0.1560(3) 0.6139(3) 1.0118(3) 0.0452(7) Uani 1 1 d . . .
H6A H 0.0676 0.5866 0.9450 0.054 Uiso 1 1 d R . .
H6B H 0.1239 0.6284 1.0780 0.054 Uiso 1 1 d R . .
C7 C 0.3094(3) 0.7449(3) 0.9471(3) 0.0372(6) Uani 1 1 d . . .
C8 C 0.4084(3) 0.8791(3) 0.9776(2) 0.0357(6) Uani 1 1 d . . .
C9 C 0.5171(3) 0.8883(3) 0.9255(3) 0.0407(7) Uani 1 1 d . . .
H9A H 0.5290 0.8102 0.8742 0.049 Uiso 1 1 d R . .
C10 C 0.6087(3) 1.0086(3) 0.9485(3) 0.0424(7) Uani 1 1 d . . .
H10A H 0.6779 0.9971 0.9063 0.064 Uiso 1 1 d R . .
C11 C 0.3306(3) 0.3666(3) 0.6356(3) 0.0430(7) Uani 1 1 d . . .
H11A H 0.4104 0.3635 0.6919 0.052 Uiso 1 1 d R . .
C12 C 0.3675(3) 0.4513(3) 0.5920(3) 0.0468(8) Uani 1 1 d . . .
H12A H 0.4703 0.5090 0.6195 0.056 Uiso 1 1 d R . .
C13 C 0.2548(3) 0.4542(3) 0.5086(2) 0.0387(7) Uani 1 1 d . . .
H13A H 0.2783 0.5122 0.4763 0.046 Uiso 1 1 d R . .
C14 C 0.1072(3) 0.3711(3) 0.4702(2) 0.0309(6) Uani 1 1 d . . .
C15 C 0.0780(3) 0.2918(3) 0.5219(2) 0.0312(6) Uani 1 1 d . . .
H15A H -0.0253 0.2375 0.4992 0.037 Uiso 1 1 d R . .
C16 C -0.0200(3) 0.3553(3) 0.3688(2) 0.0356(6) Uani 1 1 d . . .
H16A H -0.1126 0.3483 0.3859 0.043 Uiso 1 1 d R . .
H16B H 0.0063 0.4302 0.3564 0.043 Uiso 1 1 d R . .
C17 C 0.0386(3) 0.2430(3) 0.1945(2) 0.0362(6) Uani 1 1 d . . .
C18 C 0.0164(3) 0.1156(3) 0.0948(2) 0.0324(6) Uani 1 1 d . . .
C19 C -0.0304(3) -0.0029(3) 0.0967(2) 0.0360(6) Uani 1 1 d . . .
H19A H -0.0519 -0.0046 0.1634 0.043 Uiso 1 1 d R . .
C20 C -0.0470(3) -0.1174(3) 0.0018(2) 0.0380(7) Uani 1 1 d . . .
H20A H -0.0807 -0.1894 0.0169 0.057 Uiso 1 1 d R . .
C21 C 0.3311(3) 0.0127(3) 0.6771(2) 0.0328(6) Uani 1 1 d . . .
C22 C 0.4614(3) -0.0326(3) 0.6593(2) 0.0282(5) Uani 1 1 d . . .
C23 C 0.4600(3) -0.1520(3) 0.6533(3) 0.0420(7) Uani 1 1 d . . .
H23A H 0.3728 -0.2070 0.6558 0.050 Uiso 1 1 d R . .
C24 C 0.5819(3) -0.1929(3) 0.6416(3) 0.0481(8) Uani 1 1 d . . .
H24A H 0.5799 -0.2759 0.6369 0.058 Uiso 1 1 d R . .
C25 C 0.7070(3) -0.1144(3) 0.6373(3) 0.0381(7) Uani 1 1 d . . .
H25A H 0.7932 -0.1418 0.6321 0.046 Uiso 1 1 d R . .
C26 C 0.7111(3) 0.0054(3) 0.6431(2) 0.0293(6) Uani 1 1 d . . .
C27 C 0.5869(3) 0.0453(3) 0.6533(2) 0.0282(5) Uani 1 1 d . . .
H27A H 0.5884 0.1280 0.6574 0.034 Uiso 1 1 d R . .
C28 C 0.8508(3) 0.0923(3) 0.6438(2) 0.0357(6) 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
O3 Zn1 O1 122.57(9) 1_455 . ?
O3 Zn1 N2 120.89(9) 1_455 . ?
O1 Zn1 N2 97.62(8) . . ?
O3 Zn1 N1 110.99(9) 1_455 . ?
O1 Zn1 N1 102.69(9) . . ?
N2 Zn1 N1 98.11(9) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Zn1 118.99(19) . . ?
C1 N1 Zn1 122.9(2) . . ?
C21 O1 Zn1 116.84(16) . . ?
N1 C1 C2 122.1(3) . . ?
C15 N2 C11 117.9(2) . . ?
C15 N2 Zn1 124.49(17) . . ?
C11 N2 Zn1 117.56(18) . . ?
C1 C2 C3 119.2(3) . . ?
C28 O3 Zn1 115.51(18) . 1_655 ?
C7 N3 C6 121.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C17 N4 C16 121.9(2) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C6 122.0(3) . . ?
C5 C4 C6 119.9(3) . . ?
N1 C5 C4 123.3(3) . . ?
N3 C6 C4 113.4(2) . . ?
O6 C7 N3 122.3(3) . . ?
O6 C7 C8 122.3(3) . . ?
N3 C7 C8 115.3(3) . . ?
C10 C8 C9 119.4(3) 2_677 . ?
C10 C8 C7 122.7(3) 2_677 . ?
C9 C8 C7 117.9(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C8 120.3(3) . 2_677 ?
N2 C11 C12 122.5(3) . . ?
C11 C12 C13 119.3(3) . . ?
C12 C13 C14 119.4(2) . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C16 123.1(2) . . ?
C15 C14 C16 118.8(2) . . ?
N2 C15 C14 123.0(2) . . ?
N4 C16 C14 109.4(2) . . ?
O5 C17 N4 122.5(3) . . ?
O5 C17 C18 120.5(2) . . ?
N4 C17 C18 117.0(2) . . ?
C20 C18 C19 119.5(2) 2 . ?
C20 C18 C17 117.8(2) 2 . ?
C19 C18 C17 122.7(2) . . ?
C20 C19 C18 119.8(2) . . ?
C19 C20 C18 120.7(2) . 2 ?
O2 C21 O1 123.5(2) . . ?
O2 C21 C22 120.8(2) . . ?
O1 C21 C22 115.8(2) . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 C21 119.6(2) . . ?
C27 C22 C21 121.0(2) . . ?
C24 C23 C22 120.4(2) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C26 120.7(2) . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 C28 120.0(2) . . ?
C27 C26 C28 120.9(2) . . ?
C22 C27 C26 120.6(2) . . ?
O4 C28 O3 123.5(2) . . ?
O4 C28 C26 120.8(2) . . ?
O3 C28 C26 115.7(2) . . ?
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 O3 1.9178(18) 1_455 ?
Zn1 O1 1.9394(17) . ?
Zn1 N2 2.036(2) . ?
Zn1 N1 2.076(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.348(3) . ?
O1 C21 1.270(3) . ?
C1 C2 1.369(4) . ?
O2 C21 1.229(3) . ?
N2 C15 1.341(3) . ?
N2 C11 1.343(3) . ?
C2 C3 1.385(4) . ?
O3 C28 1.279(3) . ?
O3 Zn1 1.9178(18) 1_655 ?
N3 C7 1.346(3) . ?
N3 C6 1.460(4) . ?
C3 C4 1.374(4) . ?
N4 C17 1.333(3) . ?
N4 C16 1.450(3) . ?
C4 C5 1.380(4) . ?
C4 C6 1.517(4) . ?
O4 C28 1.226(3) . ?
O5 C17 1.229(3) . ?
O6 C7 1.214(3) . ?
C7 C8 1.506(4) . ?
C8 C10 1.380(4) 2_677 ?
C8 C9 1.385(4) . ?
C9 C10 1.377(4) . ?
C10 C8 1.380(4) 2_677 ?
C11 C12 1.369(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.388(3) . ?
C14 C16 1.513(4) . ?
C17 C18 1.495(4) . ?
C18 C20 1.386(3) 2 ?
C18 C19 1.395(4) . ?
C19 C20 1.386(4) . ?
C20 C18 1.386(3) 2 ?
C21 C22 1.497(3) . ?
C22 C23 1.388(4) . ?
C22 C27 1.391(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.391(3) . ?
C26 C28 1.501(3) . ?
