Synthesis and SHG Properties of Two New Cyanurates: Sr3(O3C3N3)2 (SCY) and Eu3(O3C3N3)2 (ECY).
Kalmutzki, Markus; Stroebele, Markus; Wackenhut, Frank; Meixner, Alfred; Meyer, Hans-Juergen; Inorganic chemistry  (2014) 141107143734000–; doi:10.1021/ic502035b

data_4341465
_publ_section_title
;
 Synthesis and SHG Properties of Two New Cyanurates: Sr3(O3C3N3)2 (SCY)
 and Eu3(O3C3N3)2 (ECY).
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141107143734000
_journal_paper_doi               10.1021/ic502035b
_journal_year                    2014
_chemical_formula_sum            'C6 Eu3 N6 O6'
_chemical_formula_weight         708.00
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.857
_cell_length_b                   11.857
_cell_length_c                   12.564
_cell_measurement_temperature    293(2)
_cell_volume                     1529.707
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4466
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    18.271
_exptl_absorpt_correction_T_max  0.6102
_exptl_absorpt_correction_T_min  0.2385
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         667
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                606
_reflns_number_total             667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502035b_si_001.cif
_cod_data_source_block           c:\eucycif\mk166_4m
_cod_depositor_comments
;
 Removing the _chemical_melting_point data item since it contained the
 _chemical_formula_sum data item value and not the melting temperature.

 Antanas Vaitkus,
 2017-09-27
;
_cod_original_cell_volume        1529.7
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4341465