Copper(I) complexes with N-(diisopropoxythiophosphoryl)thiobenzamide PhC(S)NHP(S)(OiPr)2.
Babashkina, Maria G.; Safin, Damir A.; Fayon, Franck; Rakhmatullin, Aydar I.; Sokolov, Felix D.; Klein, Axel; Krivolapov, Dmitriy B.; Pape, Tania; Hahn, F. Ekkehardt; Kozlowski, Henryk; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8261–8268; doi:10.1039/b925478a

data_7025156
_publ_section_title
;
 Copper(I) complexes with N-(diisopropoxythiophosphoryl)thiobenzamide
 PhC(S)NHP(S)(OiPr)2.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8261
_journal_page_last               8268
_journal_paper_doi               10.1039/b925478a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C52 H76 Cu2 K2 N4 O8 P4 S8'
_chemical_formula_sum            'C52 H76 Cu2 K2 N4 O8 P4 S8'
_chemical_formula_weight         1470.81
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.350(5)
_cell_length_b                   18.9378(17)
_cell_length_c                   30.529(3)
_cell_measurement_reflns_used    2775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.30
_cell_volume                     28422(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.1654
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27624
_diffrn_reflns_theta_full        21.82
_diffrn_reflns_theta_max         21.82
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              SmartApex2
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.7360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yelloW
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prizm
_exptl_crystal_F_000             12224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         15353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5662
_reflns_number_total             15353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925478a.txt
_cod_data_source_block           '[KCuL2]n'
_cod_original_cell_volume        28422(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025156