Formation of new cluster derivatives of triphospholene via ligand substitution and cleavage of P‒P bond(s)
Ang, How Ghee; Ang, Siau Gek; Wang, Xiao; Journal of the Chemical Society, Dalton Transactions  (2000) 3429–; doi:10.1039/b002140g

data_7009584
_publ_section_title
;
 Formation of new cluster derivatives of triphospholene via ligand
 substitution and cleavage of P--P bond(s)
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3429
_journal_paper_doi               10.1039/b002140g
_journal_year                    2000
_chemical_formula_sum            'C54 H25 O22 Os6 P3'
_chemical_formula_weight         2259.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.455(9)
_cell_angle_beta                 100.079(12)
_cell_angle_gamma                98.27(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9826(12)
_cell_length_b                   15.074(4)
_cell_length_c                   17.282(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3085.9(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19944
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    12.456
_exptl_absorpt_correction_type   Semiempirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       'Rectangular block '
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         6.840
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       0.00008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         0.746
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+27.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1846
_refine_ls_wR_factor_obs         0.1625
_reflns_number_observed          9826
_reflns_number_total             14222
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002140g.txt
_cod_data_source_block           cluster3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+27.4507P] 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^)+(0.0897P)^2^+27.4507P] 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        3085.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009584