Dichloro[2-(2-Diphenylphosphino)-<i>N</i>-(1-phenylethyl)benzylamine-<i>C</i>^{α^},<i>P</i>]platinum
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section E 57 (2001) m106–m108; doi:10.1107/S1600536801002586

data_2200130
_publ_section_title
Dichloro[2-(2-Diphenylphosphino)-<i>N</i>-(1-phenylethyl)benzylamine-<i>C</i>^{\a^},<i>P</i>]platinum
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_page_last               m108
_journal_paper_doi               10.1107/S1600536801002586
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt Cl2 (C27 H26 N P)]'
_chemical_formula_moiety         'C27 H26 Cl2 N P Pt'
_chemical_formula_sum            'C27 H26 Cl2 N P Pt'
_chemical_formula_weight         661.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0849(9)
_cell_length_b                   10.6081(7)
_cell_length_c                   22.917(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.86
_cell_measurement_theta_min      11.62
_cell_volume                     2451.7(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD4T'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0233
_diffrn_reflns_av_sigmaI/netI    .0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6345
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.022
_exptl_absorpt_correction_T_max  .222
_exptl_absorpt_correction_T_min  .077
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DELABS in PLATON; Spek, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .25
_refine_diff_density_max         .900
_refine_diff_density_min         -1.213
_refine_ls_abs_structure_details 'Flack (1983); 3181 Friedel pairs'
_refine_ls_abs_structure_Flack   .000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0385
_refine_ls_R_factor_gt           .0309
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0259P)^2^+2.9856P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0646
_reflns_number_gt                5121
_reflns_number_total             5607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6045.cif
_cod_data_source_block           I
_cod_database_code               2200130
_cod_database_fobs_code          2200130