Programmable Self-Assembly of Homo- or Hetero- Metallomacrocycles using 4-(1H-pyrazolyl-4-yl)pyridine
Jin Tong; Shu-Yan Yu; Hui Li; Chem.Commun. 48 (2012) 5343–; doi:10.1039/c2cc31234d

data_7107722
_publ_section_title
;
 Programmable Self-Assembly of Homo- or Hetero- Metallomacrocycles using
 4-(1H-pyrazolyl-4-yl)pyridine
;
_journal_name_full               Chem.Commun.
_journal_page_first              5343
_journal_paper_doi               10.1039/c2cc31234d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C92 H72 N24 Pd2 Pt4, H1.20 O0.60, 8(N O3), 7.4(H2 O)'
_chemical_formula_sum            'C92 H88 N32 O32 Pd2 Pt4'
_chemical_formula_weight         3147.10
_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                116.487(2)
_cell_angle_beta                 102.313(4)
_cell_angle_gamma                96.752(2)
_cell_formula_units_Z            1
_cell_length_a                   15.2067(15)
_cell_length_b                   15.8034(16)
_cell_length_c                   17.2256(19)
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.13
_cell_volume                     3511.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31419
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  0.4257
_exptl_absorpt_correction_T_min  0.3795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         13629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                9250
_reflns_number_total             13629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31234d.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107722