A dynamic disorder-linked reversible phase transition in a new chloroform solvate of <i>cis</i>-dichloridobis(triethylphosphane)platinum(II)
Dillon, Keith B.; Howard, Judith A. K.; Monks, Philippa K.; Probert, Michael R.; Shepherd, Helena J.; Acta Crystallographica Section C 67 (2011) m111–m114; doi:10.1107/S0108270111008353

data_2018041
_publ_section_title
;
 A dynamic disorder-linked reversible phase transition in a new
 chloroform solvate of
 <i>cis</i>-dichloridobis(triethylphosphane)platinum(II)
;
_journal_coeditor_code           LN3146
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m111
_journal_page_last               m114
_journal_paper_doi               10.1107/S0108270111008353
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pt Cl2 (C6 H15 P)2], C H Cl3'
_chemical_formula_moiety         'C12 H30 Cl2 P2 Pt, C H Cl3'
_chemical_formula_sum            'C13 H31 Cl5 P2 Pt'
_chemical_formula_weight         621.66
_chemical_name_systematic
;
<i>cis</i>-dichloridobis(triethylphosphine)platinum(II) chloroform monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2010.09.30 svn.r1450, GUI svn.r3284)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9529(9)
_cell_length_b                   15.7268(8)
_cell_length_c                   7.4934(4)
_cell_measurement_reflns_used    6948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     2233.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i> 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area-detector'
_diffrn_measurement_method       \w
_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  0.0452
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25676
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    7.016
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.757430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.017
_refine_ls_abs_structure_details 'fixed due to inversion twin'
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.9726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                5240
_reflns_number_total             5546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3146.cif
_cod_data_source_block           1b
_cod_database_code               2018041
_cod_database_fobs_code          2018041