<i>trans</i>-Chloro(2-nitrobenzenethiolato-<i>S</i>)bis(triphenylphosphine-<i>P</i>)palladium(II) monoacetone solvate
Aupers, John H.; Ferguson, George; Glidewell, Christopher; Low, John N.; Wardell, James L.; Acta Crystallographica Section C 56 (2000) 945–947; doi:10.1107/S0108270100007320

data_2011285
_publ_section_title
;<i>trans</i>-Chloro(2-nitrobenzenethiolato-<i>S</i>)bis(triphenylphosphine-<i>P</i>)palladium(II)
 monoacetone solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              945
_journal_page_last               947
_journal_paper_doi               10.1107/S0108270100007320
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Pd Cl (C6 H4 N O2 S) (C18 H15 P)2], C3 H6 O'
_chemical_formula_moiety         'C42 H34 Cl N O2 P2 Pd S, C3 H6 O'
_chemical_formula_sum            'C45 H40 Cl N O3 P2 Pd S'
_chemical_formula_weight         878.63
_chemical_name_systematic
;
trans-Chloro(2-nitrobenzenethiolato-S)bis(triphenylphosphine-P)palladium(II)
monoacetone solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0928(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.292(7)
_cell_length_b                   10.969(3)
_cell_length_c                   21.363(8)
_cell_measurement_reflns_used    11315
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      1.31
_cell_volume                     4139(2)
_computing_cell_refinement       'CAD-4-PC Software and FAST/MADNES'
_computing_data_collection
;
CAD-4-PC Software (Enraf-Nonius, 1992) and FAST/MADNES
(Pflugrath & Messerschmidt, 1989)
;
_computing_data_reduction        'CAD-4-PC Software and FAST/MADNES'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement
'NRCVAX96 (Gabe et al., 1989) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .934
_diffrn_measured_fraction_theta_max .934
_diffrn_measurement_device_type
'Enraf-Nonius diffractometer with FAST area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .095
_diffrn_reflns_av_sigmaI/netI    .1202
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49325
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .681
_exptl_absorpt_correction_T_max  .967
_exptl_absorpt_correction_T_min  .822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(FAST/MADNES; Pflugrath & Messerschmidt, 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.096
_refine_ls_extinction_coef       .0026(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .943
_refine_ls_R_factor_all          .139
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .147
_reflns_number_gt                5642
_reflns_number_total             11315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1393.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011285
_cod_database_fobs_code          2011285