2-[2,2-Bis(diphenylphosphanyl)ethylsulfanyl]phenylamine (NSPP), a new hetero-bifunctional ligand and its PdCl~2~ complex
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 49 (1993) 1627–1629; doi:10.1107/S0108270193003233

data_2001384
_publ_section_title
;
 2-[2,2-Bis(diphenylphosphanyl)ethylsulfanyl]phenylamine (NSPP), a new
 hetero-bifunctional ligand and its PdCl~2~ complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1627
_journal_page_last               1629
_journal_paper_doi               10.1107/S0108270193003233
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C32 H29 Cl2 N P2 Pd S , 0.5 C H2 Cl2'
_chemical_formula_sum            'C33 H30 Cl3 N P2 Pd S'
_chemical_formula_weight         741.4
_chemical_name_systematic
;
{2-[2,2-Bis(diphenylphosphino)ethylthio]phenylamine-P,P}
dichloropalladium(II) Dichloromethane Solvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 117.020(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   18.299(4)
_cell_length_b                   10.832(3)
_cell_length_c                   18.452(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     3258.2(13)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7717
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.99
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.838
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4692
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4692
_reflns_number_total             7152
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1019.cif
_cod_data_source_block           se1019_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0001F^2^]' 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^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3258.2(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001384