Self-Assembly of a Luminescent Zinc(II) Complex: a Supramolecular Host−Guest Fluorescence Signaling System for Selective Nitrobenzene Inclusion
Das, Sanjib; Bharadwaj, Parimal K.; Inorganic Chemistry 45 (2006) 5257–5259; doi:10.1021/ic060518p

data_4332558
_publ_section_title
;
 Self-Assembly of a Luminescent Zinc(II) Complex:&#x00A0; a Supramolecular
 Host&#x2212;Guest Fluorescence Signaling System for Selective
 Nitrobenzene Inclusion
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5257
_journal_page_last               5259
_journal_paper_doi               10.1021/ic060518p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C34 H33 N5 O6 Zn1'
_chemical_formula_sum            'C34 H33 N5 O6 Zn'
_chemical_formula_weight         673.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.044(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.180(5)
_cell_length_b                   27.217(5)
_cell_length_c                   13.890(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.03
_cell_volume                     3080(2)
_computing_cell_refinement       'SAINT 6.45  (Brucker, 2003)'
_computing_data_collection       'SMART 5.628 (Brucker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Brucker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20523
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0540
_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/[\s^2^(Fo^2^)+(0.0626P)^2^+0.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                5496
_reflns_number_total             7579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060518psup1.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C34 H33 N5 O6 Zn1'
_cod_database_code               4332558