A Second-Order Nonlinear Optical Material Prepared through In Situ Hydrothermal Ligand Synthesis
Qiong Ye; Yong-Hua Li; Yu-Mei Song; Xue-Feng Huang; Ren-Gen Xiong; Ziling Xue; Inorganic Chemistry 44 (2005) 3618–3625; doi:10.1021/ic0500098

data_1101226
_publ_section_title
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A Second-Order Nonlinear Optical Material Prepared through In Situ

Hydrothermal Ligand Synthesis

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3618
_journal_page_last               3625
_journal_paper_doi               10.1021/ic0500098
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H33 N12 O1.5 Zn'
_chemical_formula_weight         867.23
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   61.594(9)
_cell_length_b                   15.968(2)
_cell_length_c                   16.590(2)
_cell_measurement_temperature    293(2)
_cell_volume                     16317(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1014
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.659
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7152
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                3768
_reflns_number_total             7043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500098si20050104_032035_3.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C48 H33 N12 O1.50 Zn'
_cod_database_code               1101226