Chiral bisphosphanes. V. Chloro{<i>rac</i>,<i>trans</i>-1-[chloro(piperidin-1-yl)phosphino]-2-[bis(piperidin-1-yl)phosphino]cyclopentane-<i>P</i>,<i>P</i>'}neopentylplatinum(II) acetone solvate
Dahlenburg, Lutz; Mertel, Stefan; Acta Crystallographica Section C 55 (1999) 347–349; doi:10.1107/S010827019801498X

data_2008291
_publ_section_title
;Chiral bisphosphanes. V.
 Chloro{<i>rac</i>,<i>trans</i>-1-[chloro(piperidin-1-yl)phosphino]-2-[bis(piperidin-1-yl)phosphino]cyclopentane-<i>P</i>,<i>P</i>'}neopentylplatinum(II)
 acetone solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               349
_journal_paper_doi               10.1107/S010827019801498X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Pt Cl (C5 H11) (C20 H38 Cl N3 P2)], C3 H6 O1'
_chemical_formula_moiety         'C25 H49 Cl2 N3 P2 Pt, C3 H6 O'
_chemical_formula_sum            'C28 H55 Cl2 N3 O P2 Pt'
_chemical_formula_weight         777.68
_chemical_name_systematic
;
 Chloro{rac,trans-[1-(chloro{piperidin-1-yl})phosphino-2-bis(piperidin-1-yl)-
 phosphino]cyclopentane}neopentylplatinum(II) Acetone 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                 105.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.830(3)
_cell_length_b                   23.121(2)
_cell_length_c                   15.7010(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     3431.1(11)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1995)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7090
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                3241
_reflns_number_total             6024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1171.cif
_cod_data_source_block           sk1171
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0207P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3431.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008291
_cod_database_fobs_code          2008291