Binuclear Cluster-to-Cluster-Based Supramolecular Compounds: Design, Assembly, and Enhanced Third-Order Nonlinear Optical Performances of {[Et4N]2[MoOS3Cu2(μ-CN)]2·2aniline}nand {[Et4N]4[MoOS3Cu3CN(μ′-CN)]2(μ-CN)2}n
Zhang, Wen-Hua; Song, Ying-Lin; Zhang, Yong; Lang, Jian-Ping; Crystal Growth & Design 8 (2008) 253–; doi:10.1021/cg070235n

data_4503079
_publ_section_title
;
 Binuclear Cluster-to-Cluster-Based Supramolecular Compounds: Design,
 Assembly, and Enhanced Third-Order Nonlinear Optical Performances of
 {[Et4N]2[MoOS3Cu2(\m-CN)]2&#x00B7;2aniline}nand
 {[Et4N]4[MoOS3Cu3CN(\m&#x2032;-CN)]2(\m-CN)2}n
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              253
_journal_paper_doi               10.1021/cg070235n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C3 Cu3 Mo N3 O S3, 2(C8 H20 N)'
_chemical_formula_sum            'C19 H40 Cu3 Mo N5 O S3'
_chemical_formula_weight         737.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.014(3)
_cell_length_b                   11.566(2)
_cell_length_c                   16.186(3)
_cell_measurement_reflns_used    10261
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2913.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-97 (Sheldrick, 1997)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27703
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0811
_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^)+(0.0512P)^2^+13.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                4443
_reflns_number_total             5306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070235n-file004.cif
_cod_data_source_block           tmp
_cod_original_cell_volume        2913.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503079