β-Turn-structure-assembled palladium complexes by complexation-induced self-organization of ferrocene‒dipeptide conjugates
Moriuchi, Toshiyuki; Fujiwara, Takashi; Hirao, Toshikazu; Dalton Transactions  (2009) 4286–4288; doi:10.1039/b817652c

data_7001361
_publ_section_title
;
 \b-Turn-structure-assembled palladium complexes by
 complexation-induced self-organization of ferrocene--dipeptide
 conjugates
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4286
_journal_page_last               4288
_journal_paper_doi               10.1039/b817652c
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C96 H104 B2 F8 Fe4 N16 O12 Pd '
_chemical_formula_sum            'C96 H104 B2 F8 Fe4 N16 O12 Pd'
_chemical_formula_weight         2177.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.4300(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.63650(10)
_cell_length_b                   24.1369(2)
_cell_length_c                   16.88300(10)
_cell_measurement_reflns_used    59220
_cell_measurement_temperature    277.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     5690.56(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50269
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 12100 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         25438
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                16105
_reflns_number_total             25438
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b817652c.txt
_cod_data_source_block           '_fujiwara6215'
_cod_original_formula_sum        'C96 H104 B2 F8 Fe4 N16 O12 Pd '
_cod_database_code               7001361