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_2001383
_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 N P2 S'
_chemical_formula_sum            'C32 H29 N P2 S'
_chemical_formula_weight         521.6
_chemical_name_systematic
;
2-(2,2-Bisdiphenylphosphino)ethylthio)phenylamine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.81(2)
_cell_angle_beta                 96.640(10)
_cell_angle_gamma                87.23(2)
_cell_formula_units_Z            2
_cell_length_a                   11.325(2)
_cell_length_b                   12.964(3)
_cell_length_c                   10.038(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1415.0(5)
_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  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4934
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2351
_refine_ls_R_factor_obs          0.052
_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         0.049
_reflns_number_observed          2351
_reflns_number_total             3708
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1019.cif
_cod_data_source_block           se1019_structure_1_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

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        1414.9(5)
_cod_database_code               2001383