A Terthiophene-Containing Alkynylplatinum Terpyridine Pacman Complex: Controllable Folding/Unfolding Modulated by Weak Intermolecular Interactions
Yang Cao; Michael O. Wolf; Brian O. Patrick; Inorganic Chemistry 52 (2013) 5636–5638; doi:10.1021/ic400338v

data_4334895
_publ_section_title
;
 A Terthiophene-Containing Alkynylplatinum Terpyridine Pacman Complex:
 Controllable Folding/Unfolding Modulated by Weak Intermolecular
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5636
_journal_page_last               5638
_journal_paper_doi               10.1021/ic400338v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C77 H81 Cl15 F6 N6 O6 Pt2 S5'
_chemical_formula_weight         2382.71
_chemical_name_systematic
; 
 ? 
;
_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                 99.7650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0438(5)
_cell_length_b                   35.6738(12)
_cell_length_c                   17.2925(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.28
_cell_volume                     9145.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89325
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       plate
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.609
_refine_diff_density_min         -2.717
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         19983
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+175.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                13699
_reflns_number_total             19983
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400338v_si_003_1.cif
_cod_data_source_block           mw202
_cod_database_code               4334895