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_4503954
_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 H28 N4 O4 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C33 H31 N4 O4 Zn'
_chemical_formula_weight         612.99
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 101.777(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   36.917(5)
_cell_length_b                   10.959(5)
_cell_length_c                   14.071(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     5573(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18312
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5295
_reflns_number_total             6898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060531ksi20070315_013824.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_moiety     'C66 H62 N8 O8 Zn2'
_cod_original_formula_sum        'C66 H62 N8 O8 Zn2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1225.98
_cod_database_code               4503954