Triply-bridged diphos disilver helical complexes [Ag2(μ2-dppa-P,P′)3(anion)2] [dppa = bis(diphenylphosphino)acetylene]
James, Stuart L.; Lozano, Elvira; Nieuwenhuyzen, Mark; Chemical Communications  (2000) 617–; doi:10.1039/a909683c

data_7110810
_publ_section_title
;
 Triply-bridged diphos disilver helical complexes
 [Ag2(\m2-dppa-P,P&#x2032;)3(anion)2] [dppa =
 bis(diphenylphosphino)acetylene]
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              617
_journal_paper_doi               10.1039/a909683c
_journal_year                    2000
_chemical_formula_sum            'C80 H60 Ag2 B2 Cl1.5 F8 N1.5 O3 P6'
_chemical_formula_weight         1718.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.460(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1929(16)
_cell_length_b                   14.8355(18)
_cell_length_c                   23.8561(13)
_cell_measurement_temperature    153(2)
_cell_volume                     7747.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         13639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+19.9625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                10509
_reflns_number_total             13639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909683csup1.cif
_cod_data_source_block           sj55
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C80 H60 Ag2 B2 Cl1.50 F8 N1.50 O3 P6'
_cod_database_code               7110810