#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:23:35 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514371.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_4514371
loop_
_publ_author_name
'Li, Qiyang'
'Wu, Xiuju'
'Huang, Xiaoli'
'Deng, Yangjun'
'Chen, Nanjian'
'Jiang, Dandan'
'Zhao, Lili'
'Lin, Zhihua'
'Zhao, Yonggang'
_publ_section_title
;
 Tailoring the Fluorescence of AIE-Active Metal-Organic Frameworks for
 Aqueous Sensing of Metal Ions.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              3801
_journal_page_last               3809
_journal_paper_doi               10.1021/acsami.7b17762
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C36 H36 N2 O8'
_chemical_formula_weight         624.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.845(5)
_cell_angle_beta                 103.081(5)
_cell_angle_gamma                100.918(6)
_cell_formula_units_Z            1
_cell_length_a                   7.488(4)
_cell_length_b                   8.510(4)
_cell_length_c                   13.655(7)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.200
_cell_measurement_theta_min      2.442
_cell_volume                     830.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6058
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.655
_diffrn_reflns_theta_min         1.534
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1023P)²+0.0118P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.2167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1669
_reflns_number_total             3125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b17762_si_004.cif
_cod_data_source_block           H4L
_cod_depositor_comments
'Adding full bibliography for 4514370--4514372.cif.'
_cod_original_cell_volume        830.8(7)
_cod_database_code               4514371
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.1951(3) 0.4006(3) 0.44483(15) 0.0656(7) Uani 1 1 d . .
H1A H 0.2977 0.3715 0.4817 0.098 Uiso 1 1 d R U
O2 O 0.3193(3) 0.3631(3) 0.31577(17) 0.0789(8) Uani 1 1 d . .
O3 O 0.1735(3) 0.4551(3) 0.14082(16) 0.0841(8) Uani 1 1 d . .
H3A H 0.2490 0.4173 0.1823 0.126 Uiso 1 1 calc R U
C1 C 0.1990(5) 0.4103(4) 0.3491(2) 0.0554(8) Uani 1 1 d . .
C2 C 0.0509(4) 0.4786(3) 0.2872(2) 0.0469(7) Uani 1 1 d . .
C3 C 0.0447(4) 0.4971(4) 0.1852(2) 0.0557(8) Uani 1 1 d . .
C4 C -0.0973(4) 0.5597(4) 0.1251(2) 0.0555(8) Uani 1 1 d . .
H4A H -0.0989 0.5721 0.0573 0.067 Uiso 1 1 calc R U
C5 C -0.2367(4) 0.6039(3) 0.1641(2) 0.0463(7) Uani 1 1 d . .
C6 C -0.2302(4) 0.5873(3) 0.2664(2) 0.0503(8) Uani 1 1 d . .
H6A H -0.3216 0.6182 0.2943 0.060 Uiso 1 1 calc R U
C7 C -0.0900(4) 0.5257(3) 0.3256(2) 0.0496(7) Uani 1 1 d . .
H7A H -0.0883 0.5148 0.3935 0.060 Uiso 1 1 calc R U
C8 C -0.3913(4) 0.6660(3) 0.0980(2) 0.0466(7) Uani 1 1 d . .
C9 C -0.4182(5) 0.8280(3) 0.1253(2) 0.0567(9) Uani 1 1 d . .
C10 C -0.5906(6) 0.8717(4) 0.0996(3) 0.0721(10) Uani 1 1 d . .
H10A H -0.6947 0.7967 0.0662 0.087 Uiso 1 1 calc R U
C11 C -0.6109(8) 1.0259(5) 0.1228(3) 0.0982(14) Uani 1 1 d . .
H11A H -0.7274 1.0540 0.1034 0.118 Uiso 1 1 calc R U
C12 C -0.4623(10) 1.1350(5) 0.1733(4) 0.1075(16) Uani 1 1 d . U
H12A H -0.4770 1.2374 0.1898 0.129 Uiso 1 1 calc R U
C13 C -0.2926(9) 1.0957(4) 0.2000(3) 0.1051(16) Uani 1 1 d . U
H13A H -0.1907 1.1718 0.2345 0.126 Uiso 1 1 calc R U
C14 C -0.2678(6) 0.9429(4) 0.1766(3) 0.0825(11) Uani 1 1 d . .
H14A H -0.1497 0.9177 0.1954 0.099 Uiso 1 1 calc R U
C15 C -0.5022(4) 0.5800(3) 0.0164(2) 0.0468(7) Uani 1 1 d . .
H15A H -0.5916 0.6292 -0.0232 0.056 Uiso 1 1 calc R U
O4 O 0.4428(4) 0.2673(3) 0.54928(18) 0.0797(8) Uani 1 1 d . .
N1 N 0.6959(4) 0.1560(3) 0.5575(2) 0.0676(8) Uani 1 1 d . .
C16 C 0.5700(6) 0.2368(4) 0.5113(3) 0.0760(10) Uani 1 1 d . .
H16A H 0.5766 0.2723 0.4479 0.091 Uiso 1 1 calc R U
C17 C 0.6986(6) 0.1049(5) 0.6561(3) 0.0979(13) Uani 1 1 d . .
H17A H 0.7991 0.0485 0.6771 0.147 Uiso 1 1 calc R U
H17B H 0.5820 0.0350 0.6564 0.147 Uiso 1 1 calc R U
H17C H 0.7167 0.1965 0.7017 0.147 Uiso 1 1 calc R U
C18 C 0.8349(6) 0.1214(6) 0.5065(4) 0.1122(16) Uani 1 1 d . .
H18A H 0.9160 0.0626 0.5490 0.168 Uiso 1 1 calc R U
H18B H 0.9071 0.2201 0.4916 0.168 Uiso 1 1 calc R U
H18C H 0.7737 0.0587 0.4449 0.168 Uiso 1 1 calc R U
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'
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
C1 O1 H1A 112.2 . .
C3 O3 H3A 109.5 . .
O2 C1 O1 121.4(3) . .
O2 C1 C2 123.2(3) . .
O1 C1 C2 115.4(3) . .
C3 C2 C7 117.6(3) . .
C3 C2 C1 120.0(3) . .
C7 C2 C1 122.4(3) . .
O3 C3 C4 117.2(3) . .
O3 C3 C2 122.2(3) . .
C4 C3 C2 120.5(3) . .
C5 C4 C3 121.1(3) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.7(3) . .
C4 C5 C8 120.5(3) . .
C6 C5 C8 120.9(3) . .
C7 C6 C5 120.1(3) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C2 122.0(3) . .
C6 C7 H7A 119.0 . .
C2 C7 H7A 119.0 . .
C15 C8 C9 120.9(3) . .
C15 C8 C5 121.5(2) . .
C9 C8 C5 117.6(2) . .
C10 C9 C14 117.4(3) . .
C10 C9 C8 122.1(3) . .
C14 C9 C8 120.4(3) . .
C9 C10 C11 121.0(4) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C12 C11 C10 120.2(5) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C13 C12 C11 120.1(4) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.9(4) . .
C12 C13 H13A 119.6 . .
C14 C13 H13A 119.6 . .
C9 C14 C13 120.3(4) . .
C9 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C8 C15 C15 127.0(3) . 2_465
C8 C15 H15A 116.5 . .
C15 C15 H15A 116.5 2_465 .
C16 N1 C17 121.3(3) . .
C16 N1 C18 119.0(4) . .
C17 N1 C18 119.7(3) . .
O4 C16 N1 122.7(4) . .
O4 C16 H16A 118.6 . .
N1 C16 H16A 118.6 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.317(3) .
O1 H1A 0.8975 .
O2 C1 1.224(3) .
O3 C3 1.347(3) .
O3 H3A 0.8200 .
C1 C2 1.455(4) .
C2 C3 1.396(4) .
C2 C7 1.397(4) .
C3 C4 1.386(4) .
C4 C5 1.382(4) .
C4 H4A 0.9300 .
C5 C6 1.397(4) .
C5 C8 1.485(4) .
C6 C7 1.367(4) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C15 1.339(4) .
C8 C9 1.484(4) .
C9 C10 1.382(5) .
C9 C14 1.386(5) .
C10 C11 1.390(5) .
C10 H10A 0.9300 .
C11 C12 1.348(7) .
C11 H11A 0.9300 .
C12 C13 1.347(7) .
C12 H12A 0.9300 .
C13 C14 1.391(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C15 1.436(5) 2_465
C15 H15A 0.9300 .
O4 C16 1.248(4) .
N1 C16 1.322(4) .
N1 C17 1.418(5) .
N1 C18 1.447(5) .
C16 H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
