Self-Assembly of Flexible Supramolecular Metallacyclic Ensembles: Structures and Adsorption Properties of Their Nanoporous Crystalline Frameworks
Biswaroop Chatterjee; Juan C. Noveron; Marino J. E. Resendiz; Jie Liu; Takuya Yamamoto; Daniel Parker; Martin Cinke; Cattien V. Nguyen; Atta M. Arif; Peter J. Stang; Journal of the American Chemical Society 126 (2004) 10645–10656; doi:10.1021/ja0388919

data_4112889
_publ_section_title
;
 Self-Assembly of Flexible Supramolecular Metallacyclic Ensembles:
 Structures and Adsorption Properties of Their Nanoporous Crystalline
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10645
_journal_page_last               10656
_journal_paper_doi               10.1021/ja0388919
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C97 H89 F12 N4 O20 P4 Pt2 S4'
_chemical_formula_weight         2501.02
_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                 106.8891(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2388(3)
_cell_length_b                   24.2168(5)
_cell_length_c                   19.0150(4)
_cell_measurement_reflns_used    11980
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     5833.3(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega 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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21694
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.6517
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             2494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13219
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+51.6628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                8352
_reflns_number_total             13219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0388919si20040709_024047_2.cif
_cod_data_source_block           complex5b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112889