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_4303008
_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_moiety
'6(C30 H28 N2), 4(C30 H21 N3), 6Cu, 6(P F6), 22(C6 H4 Cl2)'
_chemical_formula_sum            'C432 H340 Cl44 Cu6 F36 N24 P6'
_chemical_formula_weight         8678.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.852(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.226(9)
_cell_length_b                   29.228(11)
_cell_length_c                   64.59(3)
_cell_measurement_reflns_used    224
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     43436(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      166(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1894
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            418253
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         2705
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17744
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4569
_refine_ls_number_reflns         53652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.053
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1501
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.3488
_reflns_number_gt                36154
_reflns_number_total             53652
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic900657w_si_002_2.cif
_cod_data_source_block           3n
_cod_original_cell_volume        43438(30)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303008