Coordination-Driven Self-Assembly of Metallamacrocycles via a New PtII2Organometallic Building Block with 90° Geometry and Optical Sensing of Anions
Shanmugaraju, Sankarasekaran; Bar, Arun Kumar; Chi, Ki-Whan; Mukherjee, Partha Sarathi; Organometallics 29 (2010) 2971–; doi:10.1021/om100202c

data_4065932
_publ_section_title
;
 Coordination-Driven Self-Assembly of Metallamacrocycles via a New
 PtII2Organometallic Building Block with 90\% Geometry and Optical Sensing
 of Anions
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2971
_journal_paper_doi               10.1021/om100202c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C116 H162 N10 O4 P8 Pt4,4(N O3), 4(O)'
_chemical_formula_sum            'C116 H162 N14 O20 P8 Pt4'
_chemical_formula_weight         3100.70
_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                81.16(3)
_cell_angle_beta                 86.77(3)
_cell_angle_gamma                85.21(3)
_cell_formula_units_Z            1
_cell_length_a                   10.404(2)
_cell_length_b                   17.934(4)
_cell_length_c                   19.064(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3499.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.602
_diffrn_radiation_type           'synchrotron x-ray'
_diffrn_radiation_wavelength     0.69998
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10727
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    4.139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     710
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          3.170
_refine_ls_shift/su_mean         0.422
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+32.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2611
_reflns_number_gt                4851
_reflns_number_total             6056
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100202c_si_002.cif
_cod_data_source_block           complex-1a
_cod_original_cell_volume        3499.1(12)
_cod_database_code               4065932