{Dimethyl [(phenylsulfonyl)amido]phosphato-κ^2^<i>O</i>,<i>O</i>'}bis(triphenylphosphane-κ<i>P</i>)copper(I)
Moroz, Olesia V.; Trush, Viktor A.; Sliva, Tatiana Yu.; Znovjyak, Kateryna O.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 70 (2014) m209–m210; doi:10.1107/S1600536814010095

data_2239557
_publ_section_title
;
 {Dimethyl
 [(phenylsulfonyl)amido]phosphato-\k^2^<i>O</i>,<i>O</i>'}bis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_page_last               m210
_journal_paper_doi               10.1107/S1600536814010095
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          ' [Cu (C8 H11 N O5 P S) (C18 H15 P)2]'
_chemical_formula_moiety         'C44 H41 Cu N O5 P3 S'
_chemical_formula_sum            'C44 H41 Cu N O5 P3 S'
_chemical_formula_weight         852.29
_chemical_name_systematic
'{Dimethyl [(phenylsulfonyl)amido]phosphato-\k^2^<i>O</i>,<i>O</i>'}bis(triphenylphosphane-\k<i>P</i>)copper(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 121.875(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8657(12)
_cell_length_b                   26.281(3)
_cell_length_c                   13.971(3)
_cell_measurement_reflns_used    27134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.477
_cell_measurement_theta_min      2.907
_cell_volume                     4011.6(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27134
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_min         2.907
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4739
_reflns_number_total             9293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7222sup1.cf
_cod_data_source_block           I
_cod_database_code               2239557
_cod_database_fobs_code          2239557
_shelx_hkl_checksum              6475
_shelx_res_checksum              2979
_shelxl_version_number           2.014