#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520506.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_1520506
loop_
_publ_author_name
'Men, Guangwen'
'Chen, Chunrong'
'Liang, Chunshuang'
'Han, Wenkun'
'Jiang, Shimei'
_publ_section_title
;
 A novel cascade strategy with supramolecular and chemodosimetric methods
 for designing a fluorescent ratiometric detector hypersensitive to trace
 water.
;
_journal_issue                   16
_journal_name_full               'The Analyst'
_journal_page_first              5454
_journal_page_last               5458
_journal_paper_doi               10.1039/c5an00917k
_journal_volume                  140
_journal_year                    2015
_chemical_formula_moiety         'C30 H24 Cl4 N2 O2 Zn'
_chemical_formula_sum            'C30 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         651.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-16 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.442(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.692(8)
_cell_length_b                   4.8468(16)
_cell_length_c                   28.611(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2799.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.291
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0297
_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)+(0.0406P)²+1.8282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2806
_reflns_number_total             3305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5an00917k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520506.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1520506
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
C1 C 1.08709(8) -0.0833(4) 0.19772(6) 0.0303(4) Uani 1 1 d .
C2 C 1.09882(9) -0.1699(4) 0.15437(6) 0.0319(4) Uani 1 1 d .
C3 C 1.14773(9) -0.0605(4) 0.14045(7) 0.0354(4) Uani 1 1 d .
H3 H 1.1537 -0.1223 0.1116 0.042 Uiso 1 1 calc R
C4 C 1.18816(9) 0.1428(4) 0.16985(7) 0.0364(4) Uani 1 1 d .
C5 C 1.13013(8) 0.1259(4) 0.22677(6) 0.0322(4) Uani 1 1 d .
C6 C 1.18048(9) 0.2341(4) 0.21228(7) 0.0373(4) Uani 1 1 d .
H6 H 1.2087 0.3690 0.2318 0.045 Uiso 1 1 calc R
C7 C 0.87397(9) 0.2416(4) 0.22784(6) 0.0359(4) Uani 1 1 d .
H7 H 0.8400 0.3599 0.2096 0.043 Uiso 1 1 calc R
C8 C 0.88199(11) 0.2444(4) 0.07013(7) 0.0434(5) Uani 1 1 d .
C9 C 0.91238(10) 0.3288(4) 0.16228(7) 0.0395(4) Uani 1 1 d .
H9A H 0.9548 0.4020 0.1641 0.047 Uiso 1 1 calc R
H9B H 0.8813 0.4811 0.1558 0.047 Uiso 1 1 calc R
C10 C 0.88766(13) 0.1204(5) 0.11969(7) 0.0538(6) Uani 1 1 d .
H10A H 0.9179 -0.0348 0.1270 0.065 Uiso 1 1 calc R
H10B H 0.8447 0.0519 0.1174 0.065 Uiso 1 1 calc R
C11 C 0.92689(12) 0.1794(5) 0.04820(8) 0.0537(6) Uani 1 1 d .
H11 H 0.9603 0.0528 0.0638 0.064 Uiso 1 1 calc R
C12 C 0.87530(15) 0.4816(5) -0.01979(9) 0.0649(7) Uani 1 1 d .
H12 H 0.8731 0.5609 -0.0500 0.078 Uiso 1 1 calc R
C13 C 0.83351(15) 0.4313(7) 0.04565(9) 0.0733(8) Uani 1 1 d .
H13 H 0.8022 0.4791 0.0594 0.088 Uiso 1 1 calc R
C14 C 0.92324(13) 0.2979(6) 0.00373(8) 0.0603(6) Uani 1 1 d .
H14 H 0.9542 0.2508 -0.0104 0.072 Uiso 1 1 calc R
C15 C 0.83024(17) 0.5499(7) 0.00092(10) 0.0891(11) Uani 1 1 d .
H15 H 0.7971 0.6769 -0.0150 0.107 Uiso 1 1 calc R
Cl2 Cl 1.04665(3) -0.41875(11) 0.117112(17) 0.04284(13) Uani 1 1 d .
Cl3 Cl 1.24906(3) 0.28862(13) 0.15108(2) 0.05390(16) Uani 1 1 d .
N1 N 0.91945(7) 0.1981(3) 0.21023(5) 0.0344(3) Uani 1 1 d .
O1 O 1.03902(6) -0.1962(3) 0.20785(5) 0.0390(3) Uani 1 1 d .
Zn1 Zn 1.0000 -0.02005(7) 0.2500 0.03479(10) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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 C1 C2 119.03(16) . .
O1 C1 C5 125.32(15) . .
C2 C1 C5 115.65(15) . .
C3 C2 C1 123.10(17) . .
C3 C2 Cl2 119.52(14) . .
C1 C2 Cl2 117.36(14) . .
C2 C3 C4 119.07(16) . .
C6 C4 C3 121.24(17) . .
C6 C4 Cl3 119.78(16) . .
C3 C4 Cl3 118.97(14) . .
C6 C5 C1 120.61(16) . .
C6 C5 C7 115.45(17) . 2_755
C1 C5 C7 123.94(16) . 2_755
C4 C6 C5 120.33(18) . .
N1 C7 C5 126.81(17) . 2_755
C13 C8 C11 117.2(2) . .
C13 C8 C10 121.9(2) . .
C11 C8 C10 120.8(2) . .
N1 C9 C10 110.36(16) . .
C8 C10 C9 111.95(17) . .
C14 C11 C8 121.2(2) . .
C14 C12 C15 119.4(2) . .
C8 C13 C15 121.2(3) . .
C12 C14 C11 120.8(2) . .
C12 C15 C13 120.1(3) . .
C7 N1 C9 117.72(16) . .
C7 N1 Zn1 120.11(12) . .
C9 N1 Zn1 122.03(12) . .
C1 O1 Zn1 121.94(12) . .
O1 Zn1 O1 126.87(8) 2_755 .
O1 Zn1 N1 111.92(6) 2_755 2_755
O1 Zn1 N1 95.67(6) . 2_755
O1 Zn1 N1 95.67(6) 2_755 .
O1 Zn1 N1 111.92(6) . .
N1 Zn1 N1 116.29(9) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.301(2) .
C1 C2 1.418(2) .
C1 C5 1.422(3) .
C2 C3 1.369(2) .
C2 Cl2 1.7292(19) .
C3 C4 1.382(3) .
C4 C6 1.358(3) .
C4 Cl3 1.7470(18) .
C5 C6 1.404(3) .
C5 C7 1.447(2) 2_755
C7 N1 1.279(2) .
C7 C5 1.447(2) 2_755
C8 C13 1.371(3) .
C8 C11 1.374(3) .
C8 C10 1.503(3) .
C9 N1 1.467(2) .
C9 C10 1.522(3) .
C11 C14 1.372(3) .
C12 C14 1.347(4) .
C12 C15 1.356(4) .
C13 C15 1.381(4) .
N1 Zn1 2.0030(16) .
O1 Zn1 1.9095(13) .
Zn1 O1 1.9095(13) 2_755
Zn1 N1 2.0030(16) 2_755
