A Novel Octupolar Metal-Organic NLO Material Based on a Chiral 2D Coordination Network
Wenbin Lin; Zhiyong Wang; Ling Ma; Journal of the American Chemical Society 121 (1999) 11249–11250; doi:10.1021/ja9928327

data_4116623
_publ_section_title
;
 A Novel Octupolar Metal-Organic NLO Material Based on a Chiral 2D
 Coordination Network
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11249
_journal_page_last               11250
_journal_paper_doi               10.1021/ja9928327
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C72 H61 Cd3 Cl2 N9 O15'
_chemical_formula_weight         1700.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.173(3)
_cell_length_b                   19.173(3)
_cell_length_c                   17.416(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5544.5(18)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2674
_diffrn_reflns_theta_full        33.83
_diffrn_reflns_theta_max         33.83
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.997
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2562
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1984
_reflns_number_total             2674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9928327.cif
_cod_data_source_block           r32
_cod_original_cell_volume        5544.6(16)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4116623