Unique Pt(5) metallacycle: [Pt(II)Cl(pyrrolidinedithiocarbamate)](5).
Montagner, Diego; Sanz Miguel, Pablo J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10809–10811; doi:10.1039/c1dt11475a

data_7017115
_publ_section_title
;
 Unique Pt(5) metallacycle: [Pt(II)Cl(pyrrolidinedithiocarbamate)](5).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10809
_journal_page_last               10811
_journal_paper_doi               10.1039/c1dt11475a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C23 H23 Cl N P Pt S2), C H2 Cl2'
_chemical_formula_sum            'C47 H48 Cl4 N2 P2 Pt2 S4'
_chemical_formula_weight         1363.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-27T21:48:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.79(3)
_cell_angle_beta                 86.21(3)
_cell_angle_gamma                62.91(3)
_cell_formula_units_Z            1
_cell_length_a                   9.571(2)
_cell_length_b                   10.278(3)
_cell_length_c                   14.367(3)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      3.56
_cell_volume                     1254.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6366
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    6.046
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.17
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5567
_reflns_number_total             6015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11475a.txt
_cod_data_source_block           1
_cod_original_cell_volume        1254.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017115