Polymorphs and Blue Luminescence of Oligomeric Zinc (II) Complex; Zn3ppo6 [ppo ( 2((2(hydroxyphenyl)(5(phenyloxazole]
Taeshick Kim; Chemistry of Materials  (2003) –; doi:10.1021/cm0346428

data_4000341
_publ_section_title
;
Polymorphs and Blue Luminescence of Oligomeric Zinc (II)
Complex; Zn3ppo6 [ppo ( 2((2(hydroxyphenyl)(5(phenyloxazole]
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0346428
_journal_year                    2003
_chemical_formula_moiety         'C90 H60 N6 O12 Zn3 '
_chemical_formula_sum            'C90 H60 N6 O12 Zn3'
_chemical_formula_weight         1613.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.612(1)
_cell_angle_beta                 105.740(3)
_cell_angle_gamma                104.081(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0982(4)
_cell_length_b                   11.3823(6)
_cell_length_c                   14.8522(9)
_cell_measurement_reflns_used    13345
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     1742.6(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9820
_diffrn_measured_fraction_theta_max 0.9820
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16204
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     532
_refine_ls_number_reflns         4161
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4161
_reflns_number_total             7791
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C90 H60 N6 O12 Zn3 '
_cod_database_code               4000341