#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:06:42 +0200 (lun 05 de jul de 2021) $
#$Revision: 267107 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242788.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_7242788
loop_
_publ_author_name
'Liu, Jian-Jun'
'Xia, Shu-Biao'
'Liu, Teng'
'Liu, Jia-Ming'
'Cheng, Fei-Xiang'
_publ_section_title
;
 A two-component molecular hybrid with enhanced emission characteristics
 and mechanoresponsive luminescence properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4320
_journal_page_last               4326
_journal_paper_doi               10.1039/D1CE00465D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H14 N6 O6, 2(C5 H9 N O), 2(H2 O)'
_chemical_formula_sum            'C36 H36 N8 O10'
_chemical_formula_weight         740.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.960(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8477(15)
_cell_length_b                   10.4635(11)
_cell_length_c                   26.812(3)
_cell_measurement_reflns_used    10617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.05
_cell_volume                     3595.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         2.513
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0576
_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)+(0.0717P)²+6.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2780
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00465d2.cif
_cod_data_source_block           IsoNDI
_cod_depositor_comments
'Adding full bibliography for 7242788--7242789.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242788
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83819(13) 0.07246(17) 0.63662(6) 0.0282(4) Uani 1 1 d . . . . .
O3 O 1.04417(13) -0.06881(17) 0.59269(6) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.95380(14) 0.16598(19) 0.58734(7) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.79135(16) 0.2337(2) 0.51777(8) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.76900(16) 0.1558(2) 0.55879(8) 0.0187(5) Uani 1 1 d . . . . .
O2 O 1.06953(12) 0.27805(19) 0.54414(7) 0.0354(5) Uani 1 1 d . . . . .
C7 C 0.98062(17) 0.2439(2) 0.54753(9) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.89298(16) 0.2798(2) 0.51130(8) 0.0197(5) Uani 1 1 d . . . . .
N2 N 1.03390(15) 0.1338(2) 0.62272(7) 0.0260(5) Uani 1 1 d . . . . .
H2 H 1.0602 0.1911 0.6441 0.031 Uiso 1 1 calc R U . . .
N1 N 1.29807(15) -0.0728(2) 0.74384(7) 0.0277(5) Uani 1 1 d . . . . .
C13 C 0.91164(17) 0.3577(2) 0.47163(8) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.9799 0.3900 0.4682 0.028 Uiso 1 1 calc R U . . .
C11 C 0.85331(17) 0.1262(2) 0.59774(8) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.66976(17) 0.1102(2) 0.56381(8) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.6563 0.0568 0.5913 0.027 Uiso 1 1 calc R U . . .
C17 C 1.41167(18) 0.0830(2) 0.62154(9) 0.0265(5) Uani 1 1 d . . . . .
C2 C 1.22115(18) -0.1101(2) 0.66131(9) 0.0251(5) Uani 1 1 d . . . . .
H2A H 1.2207 -0.1581 0.6312 0.030 Uiso 1 1 calc R U . . .
C1 C 1.29487(18) -0.1343(2) 0.70024(9) 0.0268(5) Uani 1 1 d . . . . .
H1A H 1.3459 -0.1980 0.6956 0.032 Uiso 1 1 calc R U . . .
C3 C 1.14800(16) -0.0148(2) 0.66691(8) 0.0201(5) Uani 1 1 d . . . . .
N4 N 1.33413(15) 0.1440(2) 0.59548(8) 0.0291(5) Uani 1 1 d . . . . .
C6 C 1.07024(16) 0.0129(2) 0.62359(8) 0.0221(5) Uani 1 1 d . . . . .
C5 C 1.2256(2) 0.0170(3) 0.74936(9) 0.0315(6) Uani 1 1 d . . . . .
H5 H 1.2261 0.0609 0.7804 0.038 Uiso 1 1 calc R U . . .
C4 C 1.14969(18) 0.0494(2) 0.71215(9) 0.0273(5) Uani 1 1 d . . . . .
H4 H 1.1000 0.1142 0.7176 0.033 Uiso 1 1 calc R U . . .
C15 C 1.3710(2) 0.2731(3) 0.66591(11) 0.0404(7) Uani 1 1 d . . . . .
H15A H 1.3202 0.2539 0.6910 0.049 Uiso 1 1 calc R U . . .
H15B H 1.4047 0.3563 0.6741 0.049 Uiso 1 1 calc R U . . .
C16 C 1.4525(2) 0.1665(3) 0.66408(10) 0.0355(6) Uani 1 1 d . . . . .
H16A H 1.5218 0.2019 0.6577 0.043 Uiso 1 1 calc R U . . .
H16B H 1.4584 0.1180 0.6959 0.043 Uiso 1 1 calc R U . . .
C14 C 1.3179(2) 0.2746(3) 0.61331(11) 0.0380(7) Uani 1 1 d . . . . .
H14A H 1.2426 0.2943 0.6140 0.046 Uiso 1 1 calc R U . . .
H14B H 1.3507 0.3381 0.5920 0.046 Uiso 1 1 calc R U . . .
O4 O 1.44533(13) -0.02398(17) 0.61133(6) 0.0320(4) Uani 1 1 d . . . . .
C18 C 1.2843(2) 0.0966(3) 0.54954(10) 0.0350(6) Uani 1 1 d . . . . .
H18A H 1.3155 0.1372 0.5212 0.053 Uiso 1 1 calc R U . . .
H18B H 1.2096 0.1166 0.5483 0.053 Uiso 1 1 calc R U . . .
H18C H 1.2938 0.0038 0.5478 0.053 Uiso 1 1 calc R U . . .
O5 O 1.05739(18) 0.33786(19) 0.68167(8) 0.0521(6) Uani 1 1 d D . . . .
H5A H 1.041(3) 0.396(3) 0.6597(11) 0.078 Uiso 1 1 d D U . . .
H5B H 1.105(2) 0.377(3) 0.7002(11) 0.078 Uiso 1 1 d D 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
_geom_angle_publ_flag
N2 N3 C11 116.09(18) . . ?
N2 N3 C7 116.72(18) . . ?
C11 N3 C7 126.93(18) . . ?
C8 C9 C10 122.08(19) . . ?
C8 C9 C9 119.4(3) . 7_656 ?
C10 C9 C9 118.6(2) . 7_656 ?
C12 C10 C9 121.0(2) . . ?
C12 C10 C11 119.6(2) . . ?
C9 C10 C11 119.34(19) . . ?
O2 C7 N3 120.8(2) . . ?
O2 C7 C8 123.8(2) . . ?
N3 C7 C8 115.44(19) . . ?
C13 C8 C9 120.62(19) . . ?
C13 C8 C7 119.5(2) . . ?
C9 C8 C7 119.9(2) . . ?
C6 N2 N3 118.52(19) . . ?
C1 N1 C5 117.1(2) . . ?
C8 C13 C12 120.3(2) . 7_656 ?
O1 C11 N3 120.9(2) . . ?
O1 C11 C10 123.3(2) . . ?
N3 C11 C10 115.78(19) . . ?
C10 C12 C13 120.2(2) . 7_656 ?
O4 C17 N4 125.1(2) . . ?
O4 C17 C16 125.8(2) . . ?
N4 C17 C16 109.1(2) . . ?
C1 C2 C3 118.9(2) . . ?
N1 C1 C2 123.5(2) . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C6 118.3(2) . . ?
C4 C3 C6 123.4(2) . . ?
C17 N4 C18 123.7(2) . . ?
C17 N4 C14 113.0(2) . . ?
C18 N4 C14 122.4(2) . . ?
O3 C6 N2 124.5(2) . . ?
O3 C6 C3 121.6(2) . . ?
N2 C6 C3 113.8(2) . . ?
N1 C5 C4 123.5(2) . . ?
C3 C4 C5 118.6(2) . . ?
C14 C15 C16 103.9(2) . . ?
C17 C16 C15 104.1(2) . . ?
N4 C14 C15 103.1(2) . . ?
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
O1 C11 1.212(3) . ?
O3 C6 1.221(3) . ?
N3 N2 1.392(2) . ?
N3 C11 1.403(3) . ?
N3 C7 1.405(3) . ?
C9 C8 1.414(3) . ?
C9 C10 1.414(3) . ?
C9 C9 1.419(4) 7_656 ?
C10 C12 1.377(3) . ?
C10 C11 1.485(3) . ?
O2 C7 1.206(3) . ?
C7 C8 1.484(3) . ?
C8 C13 1.374(3) . ?
N2 C6 1.348(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.338(3) . ?
C13 C12 1.404(3) 7_656 ?
C12 C13 1.404(3) 7_656 ?
C17 O4 1.237(3) . ?
C17 N4 1.338(3) . ?
C17 C16 1.502(4) . ?
C2 C1 1.384(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.386(3) . ?
C3 C6 1.507(3) . ?
N4 C18 1.436(3) . ?
N4 C14 1.468(3) . ?
C5 C4 1.388(3) . ?
C15 C14 1.524(4) . ?
C15 C16 1.533(4) . ?
