#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:42:43 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515425.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_4515425
loop_
_publ_author_name
'Zheng, Xubin'
'Fan, Ruiqing'
'Song, Yang'
'Xing, Kai'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Dual-Emitting Eu(III)-Cu(II) Heterometallic-Organic Framework:
 Simultaneous, Selective, and Sensitive Detection of Hydrogen Sulfide and
 Ascorbic Acid in a Wide Range.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              32698
_journal_page_last               32706
_journal_paper_doi               10.1021/acsami.8b11367
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C30 H18 Cu2 Eu2 N4 O29'
_chemical_formula_weight         1329.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.812(6)
_cell_length_b                   6.6120(13)
_cell_length_c                   21.508(4)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.96
_cell_volume                     3908.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37017
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.353
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.573
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.643
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+71.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                3763
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b11367_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3908.4(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515425
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
Eu1 Eu 0.144810(11) -1.12811(5) 0.417280(15) 0.01724(14) Uani 1 1 d .
Cu1 Cu 0.11157(3) -0.66269(12) 0.63889(4) 0.0226(2) Uani 1 1 d .
O1 O 0.0857(2) -1.5243(7) 0.5197(3) 0.0294(11) Uani 1 1 d .
O2 O 0.08325(17) -1.2860(7) 0.4457(2) 0.0225(10) Uani 1 1 d .
O3 O 0.15505(17) -1.0445(8) 0.5278(2) 0.0251(10) Uani 1 1 d .
O4 O 0.15470(18) -0.8080(7) 0.5989(2) 0.0240(10) Uani 1 1 d .
O5 O 0.07236(18) -0.5053(7) 0.6824(2) 0.0257(11) Uani 1 1 d .
O6 O 0.07501(19) -0.2278(9) 0.7412(3) 0.0326(12) Uani 1 1 d .
O7 O 0.1472(2) 0.1974(8) 0.7465(2) 0.0288(11) Uani 1 1 d .
O8 O 0.06967(19) -1.0989(8) 0.3233(2) 0.0293(11) Uani 1 1 d .
O9 O 0.1524(2) -1.4213(8) 0.3517(2) 0.0282(11) Uani 1 1 d .
O10 O 0.19588(18) -1.3834(7) 0.4858(2) 0.0260(11) Uani 1 1 d .
O11 O 0.16497(19) -0.9766(7) 0.3280(2) 0.0244(10) Uani 1 1 d .
O12 O 0.22947(18) -1.0398(8) 0.4505(2) 0.0272(11) Uani 1 1 d .
O13 O 0.1213(2) -0.7678(8) 0.4191(3) 0.0352(13) Uani 1 1 d .
O14 O 0.2347(3) -0.6507(9) 0.3844(4) 0.0517(18) Uani 1 1 d .
H14B H 0.2489 -0.7633 0.3842 0.077 Uiso 1 1 d R
H14C H 0.2139 -0.6315 0.3474 0.077 Uiso 1 1 d R
O15 O 0.0000 -1.3817(14) 0.2500 0.050(2) Uani 1 2 d S
H15A H -0.0217 -1.3131 0.2226 0.075 Uiso 1 1 d R
N1 N 0.0683(2) -0.8938(8) 0.6039(3) 0.0192(11) Uani 1 1 d .
N2 N 0.1558(2) -0.4323(8) 0.6640(3) 0.0192(11) Uani 1 1 d .
C1 C 0.0260(3) -0.9340(12) 0.6146(4) 0.0259(15) Uani 1 1 d .
H1A H 0.0140 -0.8577 0.6427 0.031 Uiso 1 1 calc R
C2 C 0.0009(3) -1.1020(12) 0.5796(4) 0.0289(16) Uani 1 1 d .
H2A H -0.0326 -1.0975 0.5715 0.035 Uiso 1 1 calc R
C3 C 0.0174(3) -1.2705(11) 0.5556(4) 0.0265(15) Uani 1 1 d .
H3A H 0.0040 -1.3996 0.5498 0.032 Uiso 1 1 calc R
C4 C 0.0621(2) -1.1970(10) 0.5409(3) 0.0193(13) Uani 1 1 d .
C5 C 0.0864(2) -1.0196(9) 0.5676(3) 0.0165(12) Uani 1 1 d .
C6 C 0.1350(2) -0.9532(10) 0.5631(3) 0.0184(13) Uani 1 1 d .
C7 C 0.0796(2) -1.3477(10) 0.4995(3) 0.0187(13) Uani 1 1 d .
C8 C 0.1966(3) -0.4077(10) 0.6470(3) 0.0222(14) Uani 1 1 d .
H8B H 0.2052 -0.5033 0.6207 0.027 Uiso 1 1 calc R
C9 C 0.2259(3) -0.2417(11) 0.6684(3) 0.0235(14) Uani 1 1 d .
H9B H 0.2542 -0.2246 0.6567 0.028 Uiso 1 1 calc R
C10 C 0.2128(2) -0.1021(10) 0.7070(3) 0.0214(13) Uani 1 1 d .
H10B H 0.2319 0.0123 0.7207 0.026 Uiso 1 1 calc R
C11 C 0.1708(2) -0.1302(9) 0.7259(3) 0.0185(13) Uani 1 1 d .
C12 C 0.1425(2) -0.2993(9) 0.7014(3) 0.0168(12) Uani 1 1 d .
C13 C 0.0928(2) -0.3441(10) 0.7105(3) 0.0199(13) Uani 1 1 d .
C14 C 0.1590(2) 0.0258(10) 0.7698(3) 0.0190(13) Uani 1 1 d .
C15 C 0.2600(2) -1.1510(10) 0.4900(3) 0.0193(13) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
O2 Eu1 O3 73.29(16) . .
O2 Eu1 O11 143.11(17) . .
O3 Eu1 O11 136.18(17) . .
O2 Eu1 O12 146.08(17) . .
O3 Eu1 O12 80.49(17) . .
O11 Eu1 O12 70.52(17) . .
O2 Eu1 O10 84.15(17) . .
O3 Eu1 O10 71.51(18) . .
O11 Eu1 O10 122.08(18) . .
O12 Eu1 O10 67.12(17) . .
O2 Eu1 O9 90.16(17) . .
O3 Eu1 O9 139.23(18) . .
O11 Eu1 O9 77.49(16) . .
O12 Eu1 O9 96.11(19) . .
O10 Eu1 O9 69.89(17) . .
O2 Eu1 O13 101.31(18) . .
O3 Eu1 O13 73.29(19) . .
O11 Eu1 O13 75.12(18) . .
O12 Eu1 O13 91.11(19) . .
O10 Eu1 O13 141.02(18) . .
O9 Eu1 O13 147.42(18) . .
O2 Eu1 O8 72.41(17) . .
O3 Eu1 O8 127.80(17) . .
O11 Eu1 O8 71.10(17) . .
O12 Eu1 O8 141.50(17) . .
O10 Eu1 O8 140.30(18) . .
O9 Eu1 O8 78.41(18) . .
O13 Eu1 O8 76.29(19) . .
O2 Eu1 C15 102.24(17) . 7_526
O3 Eu1 C15 70.01(17) . 7_526
O11 Eu1 C15 108.72(17) . 7_526
O12 Eu1 C15 47.49(16) . 7_526
O10 Eu1 C15 19.73(17) . 7_526
O9 Eu1 C15 77.91(17) . 7_526
O13 Eu1 C15 127.76(18) . 7_526
O8 Eu1 C15 155.70(17) . 7_526
O2 Eu1 C15 128.02(17) . .
O3 Eu1 C15 73.97(16) . .
O11 Eu1 C15 86.92(17) . .
O12 Eu1 C15 19.80(17) . .
O10 Eu1 C15 47.42(16) . .
O9 Eu1 C15 89.19(17) . .
O13 Eu1 C15 106.50(18) . .
O8 Eu1 C15 156.56(16) . .
C15 Eu1 C15 27.7(2) 7_526 .
N2 Cu1 O4 93.2(2) . .
N2 Cu1 O5 82.9(2) . .
O4 Cu1 O5 175.9(2) . .
N2 Cu1 N1 173.6(2) . .
O4 Cu1 N1 82.2(2) . .
O5 Cu1 N1 101.7(2) . .
N2 Cu1 O7 88.8(2) . 1_545
O4 Cu1 O7 95.1(2) . 1_545
O5 Cu1 O7 83.5(2) . 1_545
N1 Cu1 O7 96.1(2) . 1_545
C7 O2 Eu1 132.5(4) . .
C6 O3 Eu1 141.9(4) . .
C6 O4 Cu1 114.5(4) . .
C13 O5 Cu1 114.6(4) . .
C14 O7 Cu1 136.1(4) . 1_565
C15 O10 Eu1 119.0(4) 7_526 .
C14 O11 Eu1 134.5(4) 6_545 .
C15 O12 Eu1 120.0(4) . .
H14B O14 H14C 109.5 . .
C1 N1 C5 120.7(6) . .
C1 N1 Cu1 126.5(5) . .
C5 N1 Cu1 112.8(4) . .
C12 N2 C8 121.5(6) . .
C12 N2 Cu1 113.6(5) . .
C8 N2 Cu1 124.8(5) . .
N1 C1 C2 114.4(6) . .
N1 C1 H1A 122.8 . .
C2 C1 H1A 122.8 . .
C3 C2 C1 131.3(7) . .
C3 C2 H2A 114.3 . .
C1 C2 H2A 114.3 . .
C2 C3 C4 103.4(6) . .
C2 C3 H3A 128.3 . .
C4 C3 H3A 128.3 . .
C5 C4 C3 122.9(6) . .
C5 C4 C7 125.2(6) . .
C3 C4 C7 111.7(6) . .
N1 C5 C4 121.4(6) . .
N1 C5 C6 112.9(5) . .
C4 C5 C6 125.6(6) . .
O3 C6 O4 122.7(6) . .
O3 C6 C5 120.9(6) . .
O4 C6 C5 116.4(6) . .
O1 C7 O2 125.8(6) . .
O1 C7 C4 116.7(6) . .
O2 C7 C4 117.3(6) . .
N2 C8 C9 120.4(6) . .
N2 C8 H8B 119.8 . .
C9 C8 H8B 119.8 . .
C10 C9 C8 119.1(6) . .
C10 C9 H9B 120.4 . .
C8 C9 H9B 120.4 . .
C9 C10 C11 120.5(6) . .
C9 C10 H10B 119.7 . .
C11 C10 H10B 119.7 . .
C12 C11 C10 117.2(6) . .
C12 C11 C14 124.7(6) . .
C10 C11 C14 118.1(6) . .
N2 C12 C11 121.2(6) . .
N2 C12 C13 113.7(6) . .
C11 C12 C13 124.9(6) . .
O6 C13 O5 124.8(6) . .
O6 C13 C12 120.5(6) . .
O5 C13 C12 114.6(6) . .
O7 C14 O11 125.2(6) . 6_546
O7 C14 C11 117.3(6) . .
O11 C14 C11 117.3(6) 6_546 .
O10 C15 O12 126.5(6) 7_526 .
O10 C15 C15 117.3(7) 7_526 7_526
O12 C15 C15 116.1(7) . 7_526
O10 C15 Eu1 41.2(3) 7_526 7_526
O12 C15 Eu1 167.3(5) . 7_526
C15 C15 Eu1 76.2(5) 7_526 7_526
O10 C15 Eu1 166.3(5) 7_526 .
O12 C15 Eu1 40.2(3) . .
C15 C15 Eu1 76.1(5) 7_526 .
Eu1 C15 Eu1 152.3(2) 7_526 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.293(5) .
Eu1 O3 2.370(5) .
Eu1 O11 2.387(4) .
Eu1 O12 2.399(5) .
Eu1 O10 2.426(5) .
Eu1 O9 2.445(5) .
Eu1 O13 2.480(5) .
Eu1 O8 2.487(5) .
Eu1 C15 3.217(7) 7_526
Eu1 C15 3.219(7) .
Cu1 N2 1.956(6) .
Cu1 O4 1.961(5) .
Cu1 O5 1.967(5) .
Cu1 N1 1.973(6) .
Cu1 O7 2.416(5) 1_545
O1 C7 1.239(8) .
O2 C7 1.260(8) .
O3 C6 1.241(8) .
O4 C6 1.256(8) .
O5 C13 1.279(8) .
O6 C13 1.222(8) .
O7 C14 1.246(8) .
O7 Cu1 2.416(5) 1_565
O10 C15 1.242(8) 7_526
O11 C14 1.255(8) 6_545
O12 C15 1.259(8) .
O14 H14B 0.8500 .
O14 H14C 0.8500 .
O15 H15A 0.8500 .
N1 C1 1.331(9) .
N1 C5 1.350(8) .
N2 C12 1.325(8) .
N2 C8 1.342(9) .
C1 C2 1.413(10) .
C1 H1A 0.9300 .
C2 C3 1.372(10) .
C2 H2A 0.9300 .
C3 C4 1.497(9) .
C3 H3A 0.9300 .
C4 C5 1.398(9) .
C4 C7 1.520(9) .
C5 C6 1.497(9) .
C8 C9 1.376(10) .
C8 H8B 0.9300 .
C9 C10 1.368(9) .
C9 H9B 0.9300 .
C10 C11 1.399(9) .
C10 H10B 0.9300 .
C11 C12 1.391(9) .
C11 C14 1.505(9) .
C12 C13 1.530(9) .
C14 O11 1.255(8) 6_546
C15 O10 1.242(8) 7_526
C15 C15 1.542(13) 7_526
C15 Eu1 3.217(7) 7_526
