Cap for Copper(I) Ions! Metallosupramolecular Solid and Solution State Structures on the Basis of the Dynamic Tetrahedral [Cu(phenAr2)(py)2]+ Motif
Michael Schmittel; Bice He; Jian Fan; Jan W. Bats; Marianne Engeser; Marc Schlosser; Hans-Jörg Deiseroth; Inorganic Chemistry 48 (2009) 8192–8200; doi:10.1021/ic900657w

data_4303010
_publ_section_title
;
Cap for Copper(I) Ions! Metallosupramolecular Solid and Solution State
Structures on the Basis of the Dynamic Tetrahedral [Cu(phenAr2)(py)2]+ Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8200
_journal_paper_doi               10.1021/ic900657w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C125 H98 Cl11 Cu2 F12 N8 P2'
_chemical_formula_weight         2519.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.457(11)
_cell_length_b                   26.457(11)
_cell_length_c                   102.846(8)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      1.8
_cell_volume                     62345(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -118
_diffrn_reflns_number            151831
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7698
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Crystal description with 8 faces,

 X-SHAPE 1.06 (STOE & Cie, 1999)

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23166
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         22134
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0709
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                6658
_reflns_number_total             22134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900657w_si_002_4.cif
_cod_data_source_block           5
_cod_original_cell_volume        62345(37)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4303010