N,N-Diethylamine appended binuclear Zn(ii) complexes: highly selective and sensitive fluorescent chemosensors for picric acid.
Kumar, Amit; Kumar, Ashish; Pandey, Daya Shankar; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8475–8484; doi:10.1039/c6dt00747c

data_7039016
_publ_section_title
;
 N,N-Diethylamine appended binuclear Zn(ii) complexes: highly selective
 and sensitive fluorescent chemosensors for picric acid.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8475
_journal_page_last               8484
_journal_paper_doi               10.1039/c6dt00747c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C31 H40 N4 O2'
_chemical_formula_sum            'C31 H40 N4 O2'
_chemical_formula_weight         500.67
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.763(3)
_cell_length_b                   31.748(5)
_cell_length_c                   8.6715(12)
_cell_measurement_temperature    292(2)
_cell_volume                     5716.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9557
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.083
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         910
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+3.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                852
_reflns_number_total             910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00747c2.cif
_cod_data_source_block           H2L
_cod_depositor_comments
'Adding full bibliography for 7039015--7039016.cif.'
_cod_original_cell_volume        5716.3(15)
_cod_database_code               7039016