Supramolecular Architectures of Pt(II) Complexes Controlled by Hydrogen Bonds and by Guest Molecules
Bacchi, Alessia; Carcelli, Mauro; Pelagatti, Paolo; Rispoli, Gabriele; Rogolino, Dominga; Crystal Growth & Design 12 (2012) 387–; doi:10.1021/cg201185c

data_4502937
_publ_section_title
;
 Supramolecular Architectures of Pt(II) Complexes Controlled by Hydrogen
 Bonds and by Guest Molecules
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              387
_journal_paper_doi               10.1021/cg201185c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C46 H50 Cl2 N2 O4.5 Pt'
_chemical_formula_weight         968.87
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                96.543(3)
_cell_angle_beta                 80.661(3)
_cell_angle_gamma                78.431(3)
_cell_formula_units_Z            2
_cell_length_a                   9.576(2)
_cell_length_b                   13.448(4)
_cell_length_c                   17.558(5)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      4
_cell_volume                     2160.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\w scan'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16798
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.624749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+9.7613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3995
_reflns_number_total             6150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201185c_si_001.cif
_cod_data_source_block           pt-thf
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46 H50 Cl2 N2 O4.50 Pt'
_cod_database_code               4502937