Two (5, 5)-connected isomeric frameworks as highly selective and sensitive photoluminescent probes of nitroaromatics
Dai, Yue; Zhou, Huajun; Song, Xuedan; Zhang, Jian-Jun; Hao, Ce; Di, Ling; Wang, Yu-Xian; Ni, Jun; Wang, Hui-Long; CrystEngComm  (2017) –; doi:10.1039/C7CE00236J

data_7228069
_publ_section_title
;
 Two (5, 5)-connected isomeric frameworks as highly selective and
 sensitive photoluminescent probes of nitroaromatics
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00236J
_journal_year                    2017
_chemical_formula_sum            'C26 H15 N6 O11 Zn2'
_chemical_formula_weight         718.18
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-03 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.855(11)
_cell_length_b                   17.268(3)
_cell_length_c                   30.293(14)
_cell_measurement_reflns_used    12310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      0.45
_cell_volume                     14945(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.553
_diffrn_measured_fraction_theta_max 0.546
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_source         '3W1A of BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.553
_diffrn_reflns_Laue_measured_fraction_max 0.546
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12310
_diffrn_reflns_point_group_measured_fraction_full 0.553
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_process_details
; 

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.638
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8391
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2548P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3065
_refine_ls_wR_factor_ref         0.3357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5256
_reflns_number_total             8391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00236j2.cif
_cod_data_source_block           q1_sq
_cod_database_code               7228069
_shelxl_version_number           2014-3
_shelx_res_checksum              19378
_shelx_fab_checksum              77748