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_4000340
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.053(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2311(5)
_cell_length_b                   14.7822(5)
_cell_length_c                   21.0049(8)
_cell_measurement_reflns_used    31984
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.7
_cell_volume                     3486.7(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_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  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25890
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1656.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     618
_refine_ls_number_reflns         5001
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.0000\s^2^(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0280
_reflns_number_gt                5001
_reflns_number_total             6643
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C90 H60 N6 O12 Zn3 '
_cod_database_code               4000340