Self-Assembly, Structures, and Photophysical Properties of 4,4'-Bipyrazolate-Linked Metallo-Macrocycles with Dimetal Clips
Qing-Fu Sun; Keith Man-Chung Wong; Li-Xia Liu; Hai-Ping Huang; Shu-Yan Yu; Vivian Wing-Wah Yam; Yi-Zhi Li; Yuan-Jiang Pan; Kai-Chao Yu; Inorganic Chemistry 47 (2008) 2142–2154; doi:10.1021/ic701344p

data_4304055
_publ_contact_author_address
;
  Laboratory for Self-Assembly Chemistry
  Department of Chemistry 
  Renmin University of China 
  Beijing 100872 
  People's Republic of China
;
_publ_contact_author_email       yusy@chem.ruc.edu.cn
_publ_contact_author_name        'Shu-Yan Yu '
_publ_section_title
;
Self-Assembly, Structures, and Photophysical Properties of
4,4'-Bipyrazolate-Linked Metallo-Macrocycles with Dimetal Clips
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2142
_journal_page_last               2154
_journal_paper_doi               10.1021/ic701344p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C104H80N32Pd8, 8(BF4),14(H2O) '
_chemical_formula_sum            'C104 H108 B8 F32 N32 O14 Pd8'
_chemical_formula_weight         3575.90
_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                111.18(3)
_cell_angle_beta                 100.82(3)
_cell_angle_gamma                91.69(3)
_cell_formula_units_Z            1
_cell_length_a                   13.973(3)
_cell_length_b                   16.063(3)
_cell_length_c                   19.451(4)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.11
_cell_volume                     3975.8(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30165
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0566
_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^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                11672
_reflns_number_total             15619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701344p-file004_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304055