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_4334896
_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            'C78 H85 F6 N9 O6 Pt2 S5'
_chemical_formula_weight         1909.03
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.5562(19)
_cell_length_b                   17.5562(19)
_cell_length_c                   21.389(3)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.32
_cell_volume                     5709.3(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17956
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.883
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       needle
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.728
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         17956
_refine_ls_number_restraints     1158
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                15358
_reflns_number_total             17956
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400338v_si_003_2.cif
_cod_data_source_block           twin4
_cod_original_cell_volume        5709.2(12)
_cod_database_code               4334896