A New Method to Synthesize Unsymmetrical Dithiolene Metal Complexes of 1,3-Dithiole-2-thione-4,5-dithiolate for Third-Order Nonlinear Optical Applications
Jie Dai; Guo-Qing Bian; Xin Wang; Qing-Feng Xu; Min-Yan Zhou; Megumu Munakata; Masahiko Maekawa; Ming-Hong Tong; Zhen-Rong Sun; He-Ping Zeng; Journal of the American Chemical Society 122 (2000) 11007–11008; doi:10.1021/ja001976e

data_4116226
_publ_contact_author_address
;
  Department of Chemistry & Chemical Engineering, Suzhou University,
 SuZhou 215006, 
P.R.China
;
_publ_contact_author_email       ' daijie@suda.edu.cn'
_publ_contact_author_name        ' Jie Dai'
_publ_section_title
;
 A New Method to Synthesize Unsymmetrical Dithiolene Metal Complexes of
 1,3-Dithiole-2-thione-4,5-dithiolate for Third-Order Nonlinear Optical
 Applications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11007
_journal_page_last               11008
_journal_paper_doi               10.1021/ja001976e
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C23 H34 Cd N2 S7'
_chemical_formula_weight         675.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Wed Jul 14 14:36:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.534(3)
_cell_length_b                   10.626(2)
_cell_length_c                   15.079(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      13.4
_cell_volume                     1526.9(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.09694
_diffrn_orient_matrix_UB_12      -0.00941
_diffrn_orient_matrix_UB_13      -0.02638
_diffrn_orient_matrix_UB_21      0.01876
_diffrn_orient_matrix_UB_22      -0.09093
_diffrn_orient_matrix_UB_23      -0.01194
_diffrn_orient_matrix_UB_31      -0.03552
_diffrn_orient_matrix_UB_32      -0.02234
_diffrn_orient_matrix_UB_33      0.05970
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3917
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        -0.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       brick
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.93(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3327
_reflns_number_total             3705
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja001976e.cif
_cod_data_source_block           C23H34CdN2S7
_cod_original_cell_volume        1526.9(5)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C23 H34 Cd N2 S7 '
_cod_database_code               4116226