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_7025155
_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         'C50 H72 Cu4 N4 O8 P4 S8'
_chemical_formula_sum            'C50 H72 Cu4 N4 O8 P4 S8'
_chemical_formula_weight         1491.74
_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                 112.45(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.26(2)
_cell_length_b                   11.370(10)
_cell_length_c                   26.80(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.4
_cell_volume                     7395(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' Direct_methods_(SIR,_Burla_et_al.,_1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.695
_diffrn_measured_fraction_theta_max 0.695
_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  0.2442
_diffrn_reflns_av_sigmaI/netI    0.3663
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7826
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                1248
_reflns_number_total             3697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925478a.txt
_cod_data_source_block           '[Cu4L4]'
_cod_original_cell_volume        7395(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025155