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_4065931
_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         'C40 H67 I2 N P4 Pt2'
_chemical_formula_sum            'C40 H67 I2 N P4 Pt2'
_chemical_formula_weight         1329.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.460(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6127(17)
_cell_length_b                   36.807(7)
_cell_length_c                   15.011(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.5
_cell_volume                     5066.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'SHELXS97 (Sheldrick, 2008)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1868
_diffrn_reflns_av_sigmaI/netI    0.2319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44037
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3234
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     442
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.3302
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          1.997
_refine_ls_shift/su_mean         0.505
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.3054
_reflns_number_gt                3714
_reflns_number_total             11965
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om100202c_si_002.cif
_cod_data_source_block           Complex-M
_cod_original_cell_volume        5066.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065931