Skeleton atomic effect on nonlinear optical properties of linear trinuclear heteroselenometallic compounds with univalent coinage metals
Zhang, Qian-Feng; Leung, Wa-Hung; Song, Ying-Lin; Hong, Mao-Chun; Kennard, Colin H. L.; Xin, Xin-Quan; New Journal of Chemistry 25 (2001) 465–; doi:10.1039/b008466m

data_7051065
_publ_section_title
;
 Skeleton atomic effect on nonlinear optical properties of linear
 trinuclear heteroselenometallic compounds with univalent coinage
 metals
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              465
_journal_paper_doi               10.1039/b008466m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C54.5 H45 Ag2 Cl P3 Se4 W'
_chemical_formula_weight         1543.69
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.921(7)
_cell_length_b                   17.472(3)
_cell_length_c                   18.196(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5668(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10305
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.443
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2952
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1614
_refine_ls_wR_factor_obs         0.1120
_reflns_number_observed          4060
_reflns_number_total             9957
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008466m.txt
_cod_data_source_block           (WSe4){Ag(PPh3)2}{Ag(PPh3})0.5CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5667.7(33)
_cod_original_formula_sum        'C54.50 H45 Ag2 Cl P3 Se4 W'
_cod_database_code               7051065