Binuclear complexes with ligands based on the 2,6-bis(diphenylphosphinomethyl)benzene framework. Syntheses and crystal structures of [Ir2Cl2(μ-CO){2,6-(Ph2PCH2)2C6H3S}2]·2CH2Cl2, [Ni2{2,6-(Ph2PCH2)2C6H4S}2][PF6]2·Et2O·0.5CH2Cl2 and [Rh2Cl2(CO)2{1,3-(Ph2PCH2)2C6H4}2]
Dilworth, Jonathan R.; Zheng, Yifan; Vaughan Griffiths, D.; Journal of the Chemical Society, Dalton Transactions  (1999) 1877–; doi:10.1039/a901291e

data_7027314
_publ_section_title
;
 Binuclear complexes with ligands based on the
 2,6-bis(diphenylphosphinomethyl)benzene framework. Syntheses and crystal
 structures of [Ir2Cl2(\m-CO){2,6-(Ph2PCH2)2C6H3S}2]&#x00B7;2CH2Cl2,
 [Ni2{2,6-(Ph2PCH2)2C6H4S}2][PF6]2&#x00B7;Et2O&#x00B7;0.5CH2Cl2 and
 [Rh2Cl2(CO)2{1,3-(Ph2PCH2)2C6H4}2]
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1877
_journal_paper_doi               10.1039/a901291e
_journal_year                    1999
_chemical_formula_moiety         'C68.5 H65 Cl F12 Ni2 O P6 S2'
_chemical_formula_sum            'C68.5 H65 Cl F12 Ni2 O P6 S2'
_chemical_formula_weight         1535.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.985(12)
_cell_length_b                   22.435(5)
_cell_length_c                   16.460(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     13869(6)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'Molen (Enraf-Nonius, 1980)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'Shelxl-93 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius_CAD4
_diffrn_measurement_method       \w-2\q
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9750
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y-scan (Enraf-Nonius, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       brick
_exptl_crystal_F_000             6296
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.951
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_obs          0.0616
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1899
_refine_ls_wR_factor_obs         0.1666
_reflns_number_observed          5507
_reflns_number_total             9587
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901291esup1.cif
_cod_data_source_block           (3)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1341P)^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^)+(0.1341P)^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        13869(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C68.50 H65 Cl F12 Ni2 O P6 S2'
_cod_database_code               7027314