Synthesis, crystal structure and non-linear optical properties of the heterobimetallic polymeric compound {[n-Bu4N][W2Ag3S8]}n
Zhou, Jian-Liang; Wang, Yu-Xiao; Wang, Yan; Song, Ying-Lin; Zheng, He-Gen; Li, Yi-Zhi; Yang, Lan-Ping; Xin, Xin-Quan; CrystEngComm 5 (2003) 62–; doi:10.1039/b210937a

data_7204566
_publ_section_title
;
 Synthesis, crystal structure and non-linear optical properties of the
 heterobimetallic polymeric compound {[n-Bu4N][W2Ag3S8]}n
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              62
_journal_paper_doi               10.1039/b210937a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'Ag3 S8 W2, C16 H36 N'
_chemical_formula_sum            'C16 H36 Ag3 N S8 W2'
_chemical_formula_weight         1190.31
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.689(1)
_cell_length_b                   14.482(1)
_cell_length_c                   18.587(2)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.49
_cell_volume                     3146.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13092
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    9.657
_exptl_absorpt_correction_T_max  0.089
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881,  flack pair 2219 '
_refine_ls_abs_structure_Flack   0.003(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4701
_reflns_number_total             5334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210937a.txt
_cod_data_source_block           20620bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3146.5(5)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7204566