Preparation and Structure of (Cu(pc))~3~(ReO~4~)~2~ and Theoretical Investigation of Cu(pc)(ReO~4~), Cu(pc)(ReO~4~)~2~, and (Cu(pc))~3~(ReO~4~)~2~
Anna S. Gardberg; Kaiming Deng; Donald E. Ellis; James A. Ibers; Journal of the American Chemical Society 124 (2002) 5476–5480; doi:10.1021/ja011829w

data_4114791
_publ_contact_author_address
; Department of Chemistry
  Northwestern University
  2145 Sheridan Rd.
  Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         (847)491-2976
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       (847)491-5449
_publ_section_title
;
 Preparation and Structure of (Cu(pc))~3~(ReO~4~)~2~ and Theoretical
 Investigation of Cu(pc)(ReO~4~), Cu(pc)(ReO~4~)~2~, and
 (Cu(pc))~3~(ReO~4~)~2~
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5476
_journal_page_last               5480
_journal_paper_doi               10.1021/ja011829w
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C96 H48 Cu3 N24 O8 Re2'
_chemical_formula_weight         2228.60
_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                64.6376(9)
_cell_angle_beta                 64.2570(9)
_cell_angle_gamma                66.0549(9)
_cell_formula_units_Z            1
_cell_length_a                   12.6202(6)
_cell_length_b                   13.7596(7)
_cell_length_c                   14.0294(7)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.84
_cell_volume                     1909.22(16)
_computing_cell_refinement
;
SAINTPLUS 6.02A ("SMART Version 5.054," 2000)
;
_computing_data_collection       'SMART 5.054 ("SMART Version 5.054," 2000)'
_computing_data_reduction
;
SAINTPLUS 6.02A ("SMART Version 5.054," 2000)  
;
_computing_molecular_graphics
;
XP (Sheldrick, 1997)
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '0.25\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23654
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.065
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       prism
_exptl_crystal_F_000             1093
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                6215
_reflns_number_total             9165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011829w.cif
_cod_data_source_block           mfacsad
_cod_database_code               4114791