Oligomerization of Terminal Phosphinidene Complexes
Tran Huy, Ngoc Hoa; Lu, Yunpeng; Mathey, François; Organometallics 30 (2011) 1734–; doi:10.1021/om101144n

data_4064128
_publ_section_title
;
 Oligomerization of Terminal Phosphinidene Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1734
_journal_paper_doi               10.1021/om101144n
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C23 H6 O15 P2 S2 W3, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C23.25 H6.5 Cl0.5 O15 P2 S2 W3'
_chemical_formula_weight         1221.12
_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                 105.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1483(6)
_cell_length_b                   16.7117(4)
_cell_length_c                   18.8210(5)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      36.23
_cell_measurement_theta_min      2.56
_cell_volume                     6406.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127317
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    11.086
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.1761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         9.638
_refine_diff_density_min         -6.070
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         20401
_refine_ls_number_restraints     1024
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+212.6634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                16043
_reflns_number_total             20401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101144n_si_002.cif
_cod_data_source_block           mat39s
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C23.25 H6.50 Cl0.50 O15 P2 S2 W3'
_cod_database_code               4064128