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_4304056
_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_sum            'C78 H84 N30 O30 Pt6'
_chemical_formula_weight         3092.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.374(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7736(12)
_cell_length_b                   29.8901(13)
_cell_length_c                   19.4796(12)
_cell_measurement_temperature    291(2)
_cell_volume                     12947(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24092
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                7922
_reflns_number_total             12905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701344p-file004_3.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4304056