#------------------------------------------------------------------------------
#$Date: 2020-11-29 05:05:07 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241600.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_7241600
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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.9250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7920(4)
_cell_length_b                   18.8461(8)
_cell_length_c                   13.1548(5)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      1.90
_cell_volume                     2649.96(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19491
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.8667
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0342
_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)+(0.0559P)²+0.5097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                5093
_reflns_number_total             6720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01351j2.cif
_cod_data_source_block           1
_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      'P2(1)/n  '
_cod_database_code               7241600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.64435(2) 0.148849(11) 0.548408(16) 0.03759(8) Uani 1 1 d . . .
N1 N 0.54386(15) 0.83426(8) 0.50333(12) 0.0389(3) Uani 1 1 d . . .
O1 O 0.58073(13) 0.61065(9) 0.51174(13) 0.0585(4) Uani 1 1 d . . .
O1W O 1.03624(19) 0.14383(15) 0.6624(3) 0.1278(11) Uani 1 1 d . . .
C1 C 0.6326(2) 0.88013(11) 0.48514(17) 0.0488(5) Uani 1 1 d . . .
H1A H 0.6089 0.9219 0.4501 0.059 Uiso 1 1 calc R . .
N2 N 0.77688(16) 0.63528(9) 0.58267(13) 0.0463(4) Uani 1 1 d . . .
H2B H 0.8554 0.6265 0.5846 0.056 Uiso 1 1 calc R . .
O2 O 0.97581(15) 0.33841(10) 0.32783(16) 0.0744(5) Uani 1 1 d . . .
C2 C 0.7575(2) 0.86789(13) 0.5163(2) 0.0608(6) Uani 1 1 d . . .
H2A H 0.8172 0.9006 0.5018 0.073 Uiso 1 1 calc R . .
N3 N 0.78250(16) 0.31597(9) 0.25008(13) 0.0455(4) Uani 1 1 d . . .
H3B H 0.7064 0.3304 0.2367 0.055 Uiso 1 1 calc R . .
O3 O 0.8207(2) 0.06971(11) 0.66719(16) 0.0864(6) Uani 1 1 d . . .
C3 C 0.7932(2) 0.80658(12) 0.56928(18) 0.0542(5) Uani 1 1 d . . .
H3A H 0.8774 0.7975 0.5909 0.065 Uiso 1 1 calc R . .
N4 N 0.73463(16) 0.13381(8) 0.42366(12) 0.0420(4) Uani 1 1 d . . .
O4 O 0.61991(17) 0.06302(9) 0.62412(14) 0.0670(5) Uani 1 1 d . . .
C4 C 0.70335(18) 0.75866(10) 0.59006(14) 0.0406(4) Uani 1 1 d . . .
O5 O 0.82094(15) -0.25590(7) 0.90418(12) 0.0531(4) Uani 1 1 d . . .
C5 C 0.58020(18) 0.77477(10) 0.55446(14) 0.0396(4) Uani 1 1 d . . .
H5A H 0.5189 0.7424 0.5667 0.048 Uiso 1 1 calc R . .
C6 C 0.73667(19) 0.69063(11) 0.64796(15) 0.0479(5) Uani 1 1 d . . .
H6A H 0.8032 0.7000 0.7038 0.057 Uiso 1 1 calc R . .
H6B H 0.6644 0.6740 0.6776 0.057 Uiso 1 1 calc R . .
O6 O 0.61707(17) -0.24970(10) 0.91460(17) 0.0776(5) Uani 1 1 d . . .
C7 C 0.69309(17) 0.59770(10) 0.51949(15) 0.0423(4) Uani 1 1 d . . .
C8 C 0.74064(17) 0.53814(10) 0.46006(14) 0.0405(4) Uani 1 1 d . . .
C9 C 0.85891(17) 0.53657(11) 0.42943(16) 0.0467(5) Uani 1 1 d . . .
H9A H 0.9128 0.5749 0.4435 0.056 Uiso 1 1 calc R . .
C10 C 0.89629(18) 0.47812(11) 0.37813(17) 0.0478(5) Uani 1 1 d . . .
H10A H 0.9756 0.4774 0.3581 0.057 Uiso 1 1 calc R . .
C11 C 0.81733(17) 0.42044(10) 0.35605(14) 0.0409(4) Uani 1 1 d . . .
C12 C 0.69778(18) 0.42321(11) 0.38417(15) 0.0449(4) Uani 1 1 d . . .
H12A H 0.6429 0.3855 0.3682 0.054 Uiso 1 1 calc R . .
C13 C 0.66040(18) 0.48120(11) 0.43528(16) 0.0449(4) Uani 1 1 d . . .
H13A H 0.5802 0.4824 0.4536 0.054 Uiso 1 1 calc R . .
C14 C 0.86529(19) 0.35542(11) 0.30944(16) 0.0456(5) Uani 1 1 d . . .
C15 C 0.8175(2) 0.24902(11) 0.20727(16) 0.0531(5) Uani 1 1 d . . .
H15A H 0.9019 0.2530 0.1905 0.064 Uiso 1 1 calc R . .
H15B H 0.7622 0.2400 0.1440 0.064 Uiso 1 1 calc R . .
C16 C 0.81161(17) 0.18657(10) 0.27860(14) 0.0396(4) Uani 1 1 d . . .
C17 C 0.8717(2) 0.12409(13) 0.26286(18) 0.0588(6) Uani 1 1 d . . .
H17A H 0.9182 0.1201 0.2086 0.071 Uiso 1 1 calc R . .
C18 C 0.8633(3) 0.06726(14) 0.3274(2) 0.0774(8) Uani 1 1 d . . .
H18A H 0.9038 0.0248 0.3171 0.093 Uiso 1 1 calc R . .
C19 C 0.7945(2) 0.07395(12) 0.40694(18) 0.0612(6) Uani 1 1 d . . .
H19A H 0.7895 0.0356 0.4506 0.073 Uiso 1 1 calc R . .
C20 C 0.74422(19) 0.18868(10) 0.36041(15) 0.0436(4) Uani 1 1 d . . .
H20A H 0.7031 0.2306 0.3723 0.052 Uiso 1 1 calc R . .
C21 C 0.7216(2) 0.04029(10) 0.67243(15) 0.0468(5) Uani 1 1 d . . .
C22 C 0.71558(17) -0.02594(9) 0.73425(13) 0.0373(4) Uani 1 1 d . . .
C23 C 0.82346(18) -0.05104(10) 0.79272(15) 0.0437(4) Uani 1 1 d . . .
H23A H 0.8969 -0.0247 0.7975 0.052 Uiso 1 1 calc R . .
C24 C 0.82249(18) -0.11489(10) 0.84383(15) 0.0430(4) Uani 1 1 d . . .
H24A H 0.8958 -0.1318 0.8814 0.052 Uiso 1 1 calc R . .
C25 C 0.71366(18) -0.15384(9) 0.83973(14) 0.0369(4) Uani 1 1 d . . .
C26 C 0.60390(18) -0.12719(11) 0.78507(15) 0.0425(4) Uani 1 1 d . . .
H26A H 0.5292 -0.1519 0.7843 0.051 Uiso 1 1 calc R . .
C27 C 0.60601(17) -0.06403(10) 0.73191(14) 0.0421(4) Uani 1 1 d . . .
H27A H 0.5328 -0.0470 0.6942 0.051 Uiso 1 1 calc R . .
C28 C 0.7141(2) -0.22528(11) 0.89022(15) 0.0465(5) 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
O5 Zn1 O4 130.40(7) 2_656 . ?
O5 Zn1 N4 107.32(7) 2_656 . ?
O4 Zn1 N4 114.31(7) . . ?
O5 Zn1 N1 95.82(6) 2_656 3_666 ?
O4 Zn1 N1 95.75(7) . 3_666 ?
N4 Zn1 N1 108.16(6) . 3_666 ?
C1 N1 C5 117.68(17) . . ?
C1 N1 Zn1 122.36(14) . 3_666 ?
C5 N1 Zn1 119.94(13) . 3_666 ?
N1 C1 C2 122.4(2) . . ?
C7 N2 C6 120.88(17) . . ?
C1 C2 C3 119.1(2) . . ?
C14 N3 C15 121.59(18) . . ?
C2 C3 C4 119.6(2) . . ?
C19 N4 C20 118.01(18) . . ?
C19 N4 Zn1 123.11(14) . . ?
C20 N4 Zn1 118.59(13) . . ?
C21 O4 Zn1 111.77(15) . . ?
C5 C4 C3 117.32(18) . . ?
C5 C4 C6 120.61(18) . . ?
C3 C4 C6 122.07(18) . . ?
C28 O5 Zn1 126.84(14) . 2_646 ?
N1 C5 C4 123.81(18) . . ?
N2 C6 C4 112.39(16) . . ?
O1 C7 N2 121.33(19) . . ?
O1 C7 C8 120.73(18) . . ?
N2 C7 C8 117.92(16) . . ?
C9 C8 C13 118.87(18) . . ?
C9 C8 C7 124.14(18) . . ?
C13 C8 C7 116.99(17) . . ?
C10 C9 C8 120.02(19) . . ?
C9 C10 C11 121.00(18) . . ?
C10 C11 C12 118.71(19) . . ?
C10 C11 C14 119.41(17) . . ?
C12 C11 C14 121.75(18) . . ?
C13 C12 C11 120.40(19) . . ?
C12 C13 C8 120.94(18) . . ?
O2 C14 N3 121.7(2) . . ?
O2 C14 C11 121.1(2) . . ?
N3 C14 C11 117.18(17) . . ?
N3 C15 C16 113.59(16) . . ?
C17 C16 C20 116.93(19) . . ?
C17 C16 C15 120.83(18) . . ?
C20 C16 C15 122.23(18) . . ?
C16 C17 C18 120.0(2) . . ?
C19 C18 C17 119.2(2) . . ?
N4 C19 C18 122.0(2) . . ?
N4 C20 C16 123.79(18) . . ?
O3 C21 O4 121.8(2) . . ?
O3 C21 C22 121.1(2) . . ?
O4 C21 C22 117.12(19) . . ?
C27 C22 C23 119.08(17) . . ?
C27 C22 C21 121.55(17) . . ?
C23 C22 C21 119.33(18) . . ?
C24 C23 C22 120.38(18) . . ?
C23 C24 C25 120.57(17) . . ?
C24 C25 C26 119.18(17) . . ?
C24 C25 C28 120.62(17) . . ?
C26 C25 C28 120.16(18) . . ?
C27 C26 C25 119.99(18) . . ?
C22 C27 C26 120.70(17) . . ?
O6 C28 O5 125.3(2) . . ?
O6 C28 C25 120.1(2) . . ?
O5 C28 C25 114.54(19) . . ?
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 O5 1.9202(13) 2_656 ?
Zn1 O4 1.9367(15) . ?
Zn1 N4 2.0405(16) . ?
Zn1 N1 2.0759(16) 3_666 ?
N1 C1 1.336(3) . ?
N1 C5 1.338(2) . ?
N1 Zn1 2.0759(16) 3_666 ?
O1 C7 1.227(2) . ?
C1 C2 1.373(3) . ?
N2 C7 1.343(3) . ?
N2 C6 1.455(3) . ?
O2 C14 1.227(3) . ?
C2 C3 1.377(3) . ?
N3 C14 1.330(3) . ?
N3 C15 1.453(3) . ?
O3 C21 1.215(3) . ?
C3 C4 1.380(3) . ?
N4 C19 1.333(3) . ?
N4 C20 1.340(2) . ?
O4 C21 1.265(3) . ?
C4 C5 1.381(3) . ?
C4 C6 1.509(3) . ?
O5 C28 1.280(3) . ?
O5 Zn1 1.9202(13) 2_646 ?
O6 C28 1.226(3) . ?
C7 C8 1.498(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.391(3) . ?
C11 C14 1.494(3) . ?
C12 C13 1.373(3) . ?
C15 C16 1.512(3) . ?
C16 C17 1.374(3) . ?
C16 C20 1.380(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.369(3) . ?
C21 C22 1.496(3) . ?
C22 C27 1.380(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.392(3) . ?
C25 C28 1.501(3) . ?
C26 C27 1.382(3) . ?
