Synthetic and Computational Studies on Factors Controlling Structures of Molecular Triangles and Squares and Their Equilibrium in Solutions
Kazuhiro Uehara; Ko Kasai; Noritaka Mizuno; Inorganic Chemistry 49 (2010) 2008–2015; doi:10.1021/ic100011a

data_4314738
_publ_contact_author_address
;
Department of Applied Chemistry, School of Engineering,
The University of Tokyo,
7-3-1 Hongo, Bunkyo-ku Tokyo 113-8656, Japan
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7220
_publ_contact_author_name        'Noritaka Mizuno'
_publ_contact_author_phone       +81-3-5841-7272
_publ_section_title
;
 Synthetic and Computational Studies on Factors Controlling Structures of
 Molecular Triangles and Squares and Their Equilibrium in Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2008
_journal_page_last               2015
_journal_paper_doi               10.1021/ic100011a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 N10 O12 Pd4'
_chemical_formula_sum            'C40 N20 O12 Pd4'
_chemical_formula_weight         1378.2
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2009-08-23T16:13:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 89.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4740(7)
_cell_length_b                   8.9209(3)
_cell_length_c                   28.9705(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3740.7(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10860
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         0.7
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         1.107
_refine_diff_density_min         -2.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         10860
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                5024
_reflns_number_total             10860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100011a_si_002_1.cif
_cod_data_source_block           mizuno1_squeezed
_cod_database_code               4314738