A second polymorph of [1,2-bis(di-<i>tert</i>-butylphosphino)ethane]dichloridoplatinum(II)
Gunay, Ahmet; Brennessel, William W.; Jones, William D.; Acta Crystallographica Section E 64 (2008) m454–; doi:10.1107/S1600536808000603

data_2217813
_publ_section_title
;
 A second polymorph of
 [1,2-bis(di-<i>tert</i>-butylphosphino)ethane]dichloridoplatinum(II)
;
_journal_coeditor_code           PV2062
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_paper_doi               10.1107/S1600536808000603
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pt Cl2 (C18 H40 P2)]'
_chemical_formula_moiety         'C18 H40 Cl2 P2 Pt'
_chemical_formula_sum            'C18 H40 Cl2 P2 Pt'
_chemical_formula_weight         584.43
_chemical_name_systematic
;
[1,2-bis(di-<i>tert</i>-butylphosphino)ethane]dichloridoplatinum(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0981(10)
_cell_length_b                   15.3242(13)
_cell_length_c                   14.5413(13)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      2.97
_cell_volume                     2334.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20415
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  0.5995
_exptl_absorpt_correction_T_min  0.3420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         8022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                6312
_reflns_number_total             8022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217813
_cod_database_fobs_code          2217813