Implications of Stoichiometry-Controlled Structural Changeover Between Heteroleptic Trigonal [Cu(phenAr2)(py)]+ and Tetragonal [Cu(phenAr2)(py)2]+ Motifs for Solution and Solid-State Supramolecular Self-Assembly
Subhadip Neogi; Gregor Schnakenburg; Yvonne Lorenz; Marianne Engeser; Michael Schmittel; Inorganic Chemistry 51 (2012) 10832–10841; doi:10.1021/ic301286w

data_4330642
_publ_contact_author_address
;      Institut f\"ur Organische Chemie I
       Universit\"at Siegen
       Adolf-Reichwein-Str. 2
       D-57068 Siegen
       Germany
;
_publ_contact_author_email       schmittel@chemie.uni-siegen.de
_publ_contact_author_fax         '0049 271 740-3270'
_publ_contact_author_name        'Schmittel, Michael'
_publ_contact_author_phone       '0049 271 740-4356'
_publ_section_title
;
 Implications of Stoichiometry-Controlled Structural Changeover Between
 Heteroleptic Trigonal [Cu(phenAr2)(py)]+ and Tetragonal
 [Cu(phenAr2)(py)2]+ Motifs for Solution and Solid-State Supramolecular
 Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10832
_journal_page_last               10841
_journal_paper_doi               10.1021/ic301286w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C42 H36 Cu N4, F6 P'
_chemical_formula_sum            'C42 H36 Cu F6 N4 P'
_chemical_formula_weight         805.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9238(4)
_cell_length_b                   10.6747(3)
_cell_length_c                   18.5213(5)
_cell_measurement_reflns_used    9185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.45
_cell_volume                     3741.41(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing \f and \w scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18911
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       rod
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0458
_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 w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+3.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                8120
_reflns_number_total             8814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301286w_si_002_4.cif
_cod_data_source_block           Greg1645f
_cod_database_code               4330642