Supramolecular Host−Guest Systems of Luminescent Zn(II) Complexes with Benzene, Nitrobenzene, and Ethanol: Selectivity of Guest Inclusion and Solid-State Fluorescence Modulation Studies
Das, Sanjib; Bharadwaj, Parimal K.; Crystal Growth & Design 7 (2007) 1192–; doi:10.1021/cg060531k

data_4503953
_publ_section_title
;
 Supramolecular Host&#x2212;Guest Systems of Luminescent Zn(II) Complexes
 with Benzene, Nitrobenzene, and Ethanol:&#x00A0; Selectivity of Guest
 Inclusion and Solid-State Fluorescence Modulation Studies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1192
_journal_paper_doi               10.1021/cg060531k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C30 H30 N4 O5 Zn1'
_chemical_formula_sum            'C30 H30 N4 O5 Zn'
_chemical_formula_weight         591.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.005(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0153(18)
_cell_length_b                   14.9868(18)
_cell_length_c                   13.0646(16)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     2685.7(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17582
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Brucker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelopiped'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0570P)^2^+0.6773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5718
_reflns_number_total             6638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060531ksi20070315_013824.cif
_cod_data_source_block           compound_B1
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C30 H30 N4 O5 Zn1'
_cod_database_code               4503953