Versatility of Dithiophosphates in the Syntheses of Copper(I) Complexes with Bis(diphenylphosphino)alkanes: Abstraction of Chloride from Dichloromethane
Ben-Jie Liaw; Tarlok S. Lobana; Ya-Wen Lin; Ju-Chun Wang; C. W. Liu; Inorganic Chemistry 44 (2005) 9921–9929; doi:10.1021/ic051166+

data_4327358
_publ_section_title
;
 Versatility of Dithiophosphates in the Syntheses of Copper(I) Complexes
 with Bis(diphenylphosphino)alkanes: Abstraction of Chloride from
 Dichloromethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9921
_journal_page_last               9929
_journal_paper_doi               10.1021/ic051166+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C63 H72 Cl2 Cu2 O4 P6 S4'
_chemical_formula_weight         1405.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5958(11)
_cell_length_b                   15.5449(9)
_cell_length_c                   24.486(2)
_cell_measurement_temperature    298(2)
_cell_volume                     7078.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_method       'phi and omega 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15570
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.6059
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       Nugget
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+7.0405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1365
_refine_ls_wR_factor_obs         0.1311
_reflns_number_observed          5248
_reflns_number_total             5729
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0511662Bsi20050713_125342_6.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+7.0405P] 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^)+(0.0644P)^2^+7.0405P] 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        7078.3(7)
_cod_database_code               4327358