Syntheses, Structures, and Nonlinear Optical Properties of Heteroselenometallic W−Se−Ag Cluster Compounds Containing Phosphine Ligands
Zhang, Qian-Feng; Ding, Jihai; Yu, Zhan; Song, Yinglin; Rothenberger, Alexander; Fenske, Dieter; Leung, Wa-Hung; Inorganic Chemistry 45 (2006) 8638–8647; doi:10.1021/ic0610839

data_4332919
_publ_section_title
;
 Syntheses, Structures, and Nonlinear Optical Properties of
 Heteroselenometallic W&#x2212;Se&#x2212;Ag Cluster Compounds Containing
 Phosphine Ligands
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8638
_journal_page_last               8647
_journal_paper_doi               10.1021/ic0610839
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C79 H75 Ag4 Cl2 N O P6 Se8 W2'
_chemical_formula_weight         2741.98
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.732(5)
_cell_length_b                   14.137(3)
_cell_length_c                   28.173(6)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      0.96
_cell_volume                     8658(4)
_computing_cell_refinement       'stoe winexpose'
_computing_data_collection       'stoe winexpose'
_computing_data_reduction        'stoe winexpose'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'stoe stad'
_diffrn_measurement_method       'area detector'
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60068
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    7.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         18867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                5369
_reflns_number_total             18867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610839sup5.cif
_cod_data_source_block           '[(WSe4)2Ag4(dppm)3].dmf.ch2cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8657(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332919