#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:47:37 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041310.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_7041310
loop_
_publ_author_name
'Li, Fei Fei'
'Zhang, Le'
'Gong, Le Le'
'Yan, Chang Sheng'
'Gao, Heng Ya'
'Luo, Feng'
_publ_section_title
;
 Reversible photo/thermoswitchable dual-color fluorescence through
 single-crystal-to-single-crystal transformation.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              338
_journal_page_last               341
_journal_paper_doi               10.1039/c6dt04275a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C15 H11 N1.5 O4 Zn'
_chemical_formula_weight         341.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2016-11-04 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9154(2)
_cell_length_b                   21.9224(6)
_cell_length_c                   9.5537(3)
_cell_measurement_reflns_used    5544
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.46
_cell_volume                     1354.48(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0305
_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)+(0.0362P)²+1.1819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                2214
_reflns_number_total             2396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04275a2.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to 'refU'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041310--7041311.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C15 H11 N1.50 O4 Zn'
_cod_database_code               7041310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0601(5) 0.26162(12) 0.1611(3) 0.0404(6) Uani 1 1 d .
C2 C 0.3282(5) 0.37835(13) -0.0162(3) 0.0427(7) Uani 1 1 d .
C3 C 0.4215(4) 0.44072(12) -0.0075(3) 0.0361(6) Uani 1 1 d .
C4 C 0.2945(4) 0.49089(13) -0.0237(3) 0.0397(6) Uani 1 1 d .
H4 H 0.1552 0.4847 -0.0401 0.048 Uiso 1 1 calc R
C5 C 0.3676(4) 0.55042(12) -0.0165(3) 0.0392(6) Uani 1 1 d .
C6 C 0.6092(4) 0.16558(12) 0.1217(3) 0.0407(6) Uani 1 1 d .
H6 H 0.5556 0.1705 0.1976 0.049 Uiso 1 1 calc R
C7 C 0.7808(4) 0.12926(13) 0.1491(3) 0.0406(6) Uani 1 1 d .
H7 H 0.8421 0.1111 0.2423 0.049 Uiso 1 1 calc R
C8 C 0.8625(4) 0.11969(11) 0.0373(3) 0.0355(6) Uani 1 1 d .
C9 C 0.7609(4) 0.14819(13) -0.0993(3) 0.0421(6) Uani 1 1 d .
H9 H 0.8068 0.1425 -0.1788 0.051 Uiso 1 1 calc R
C10 C 0.5939(4) 0.18443(13) -0.1162(3) 0.0451(7) Uani 1 1 d .
H10 H 0.5304 0.2036 -0.2080 0.054 Uiso 1 1 calc R
C11 C 1.0474(4) 0.08213(13) 0.0646(3) 0.0399(6) Uani 1 1 d .
C12 C 1.1403(4) 0.07262(13) -0.0329(3) 0.0402(6) Uani 1 1 d .
C13 C 1.3951(4) 0.02930(13) -0.1315(3) 0.0400(6) Uani 1 1 d .
H13 H 1.3241 0.0489 -0.2214 0.048 Uiso 1 1 calc R
C14 C 1.3240(4) 0.03515(12) -0.0127(3) 0.0355(6) Uani 1 1 d .
C15 C 1.4329(4) 0.00462(13) 0.1194(3) 0.0395(6) Uani 1 1 d .
H15 H 1.3886 0.0072 0.2005 0.047 Uiso 1 1 calc R
H1M H -0.066(5) 0.2751(14) 0.075(3) 0.048(8) Uiso 1 1 d .
H2M H 1.081(5) 0.0911(15) -0.133(4) 0.055(9) Uiso 1 1 d .
H3M H 1.099(5) 0.0622(14) 0.160(3) 0.049(8) Uiso 1 1 d .
N1 N 0.5157(3) 0.19409(9) -0.0078(3) 0.0365(5) Uani 1 1 d .
N3 N 0.2328(8) 0.5963(2) -0.0376(6) 0.0533(13) Uani 0.50 1 d P
H3A H 0.1043 0.5887 -0.0552 0.064 Uiso 0.50 1 calc PR
H3B H 0.2745 0.6334 -0.0336 0.064 Uiso 0.50 1 calc PR
O1 O 0.0430(3) 0.26534(9) 0.2861(2) 0.0451(5) Uani 1 1 d .
O2 O 0.2169(3) 0.24236(8) 0.1399(2) 0.0394(4) Uani 1 1 d .
O3 O 0.4397(4) 0.33350(9) -0.0259(3) 0.0550(5) Uani 1 1 d .
O4 O 0.1525(4) 0.37232(10) -0.0136(3) 0.0644(6) Uani 1 1 d .
Zn1 Zn 0.28758(5) 0.257104(13) -0.04101(3) 0.03560(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'
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 O2 124.2(3) . .
O1 C1 H1M 114.5(17) . .
O2 C1 H1M 121.2(17) . .
O4 C2 O3 123.1(3) . .
O4 C2 C3 120.3(3) . .
O3 C2 C3 116.6(3) . .
C4 C3 C5 119.3(2) . 3_665
C4 C3 C2 118.4(2) . .
C5 C3 C2 122.3(2) 3_665 .
C3 C4 C5 122.4(2) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
N3 C5 C4 118.4(3) . .
N3 C5 C3 123.2(3) . 3_665
C4 C5 C3 118.3(3) . 3_665
N1 C6 C7 123.4(3) . .
N1 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C6 C7 C8 120.0(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 116.4(2) . .
C7 C8 C11 121.0(2) . .
C9 C8 C11 122.5(2) . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N1 C10 C9 123.7(3) . .
N1 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
C12 C11 C8 125.1(3) . .
C12 C11 H3M 119.0(18) . .
C8 C11 H3M 115.9(18) . .
C11 C12 C14 127.6(3) . .
C11 C12 H2M 119.0(18) . .
C14 C12 H2M 113.4(18) . .
C15 C13 C14 121.8(2) 3_855 .
C15 C13 H13 119.1 3_855 .
C14 C13 H13 119.1 . .
C15 C14 C13 117.5(2) . .
C15 C14 C12 123.6(2) . .
C13 C14 C12 118.9(2) . .
C13 C15 C14 120.7(2) 3_855 .
C13 C15 H15 119.6 3_855 .
C14 C15 H15 119.6 . .
C6 N1 C10 116.6(2) . .
C6 N1 Zn1 123.91(18) . .
C10 N1 Zn1 119.18(18) . .
C5 N3 H3A 120.0 . .
C5 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C1 O1 Zn1 116.43(18) . 4_566
C1 O2 Zn1 125.74(18) . .
C2 O3 Zn1 110.04(19) . .
O3 Zn1 O1 123.88(9) . 4_565
O3 Zn1 O2 111.57(9) . .
O1 Zn1 O2 106.75(8) 4_565 .
O3 Zn1 N1 101.69(9) . .
O1 Zn1 N1 110.51(9) 4_565 .
O2 Zn1 N1 99.80(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(3) .
C1 O2 1.245(3) .
C1 H1M 1.01(3) .
C2 O4 1.231(4) .
C2 O3 1.273(4) .
C2 C3 1.502(4) .
C3 C4 1.381(4) .
C3 C5 1.407(4) 3_665
C4 C5 1.392(4) .
C4 H4 0.9300 .
C5 N3 1.338(6) .
C5 C3 1.407(4) 3_665
C6 N1 1.332(3) .
C6 C7 1.375(4) .
C6 H6 0.9300 .
C7 C8 1.389(4) .
C7 H7 0.9300 .
C8 C9 1.392(4) .
C8 C11 1.465(4) .
C9 C10 1.363(4) .
C9 H9 0.9300 .
C10 N1 1.344(4) .
C10 H10 0.9300 .
C11 C12 1.322(4) .
C11 H3M 0.96(3) .
C12 C14 1.467(4) .
C12 H2M 0.99(3) .
C13 C15 1.373(4) 3_855
C13 C14 1.393(4) .
C13 H13 0.9300 .
C14 C15 1.391(4) .
C15 C13 1.373(4) 3_855
C15 H15 0.9300 .
N1 Zn1 2.036(2) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O1 Zn1 1.9628(19) 4_566
O2 Zn1 1.9824(19) .
O3 Zn1 1.956(2) .
Zn1 O1 1.9628(19) 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 C2 C3 C4 -11.5(4) . .
O3 C2 C3 C4 168.6(2) . .
O4 C2 C3 C5 168.5(3) . 3_665
O3 C2 C3 C5 -11.4(4) . 3_665
C5 C3 C4 C5 -0.3(4) 3_665 .
C2 C3 C4 C5 179.6(2) . .
C3 C4 C5 N3 178.1(3) . .
C3 C4 C5 C3 0.3(4) . 3_665
N1 C6 C7 C8 -1.5(4) . .
C6 C7 C8 C9 -0.4(4) . .
C6 C7 C8 C11 178.8(3) . .
C7 C8 C9 C10 1.6(4) . .
C11 C8 C9 C10 -177.6(3) . .
C8 C9 C10 N1 -1.2(5) . .
C7 C8 C11 C12 -177.1(3) . .
C9 C8 C11 C12 2.0(4) . .
C8 C11 C12 C14 -179.4(3) . .
C15 C13 C14 C15 -0.7(4) 3_855 .
C15 C13 C14 C12 179.4(3) 3_855 .
C11 C12 C14 C15 -1.9(5) . .
C11 C12 C14 C13 178.0(3) . .
C13 C14 C15 C13 0.7(4) . 3_855
C12 C14 C15 C13 -179.4(3) . 3_855
C7 C6 N1 C10 1.9(4) . .
C7 C6 N1 Zn1 -171.1(2) . .
C9 C10 N1 C6 -0.6(4) . .
C9 C10 N1 Zn1 172.8(2) . .
O2 C1 O1 Zn1 3.2(4) . 4_566
O1 C1 O2 Zn1 -161.0(2) . .
O4 C2 O3 Zn1 1.5(4) . .
C3 C2 O3 Zn1 -178.58(17) . .
C2 O3 Zn1 O1 67.4(2) . 4_565
C2 O3 Zn1 O2 -62.3(2) . .
C2 O3 Zn1 N1 -167.86(19) . .
C1 O2 Zn1 O3 86.9(2) . .
C1 O2 Zn1 O1 -51.2(2) . 4_565
C1 O2 Zn1 N1 -166.2(2) . .
C6 N1 Zn1 O3 100.6(2) . .
C10 N1 Zn1 O3 -72.3(2) . .
C6 N1 Zn1 O1 -126.2(2) . 4_565
C10 N1 Zn1 O1 60.9(2) . 4_565
C6 N1 Zn1 O2 -14.0(2) . .
C10 N1 Zn1 O2 173.1(2) . .
