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_4330641
_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
'C117 H99 Cu3 N9, 0.5(C2 H4 Cl4), C4 H10 O, 3(F6 P)'
_chemical_formula_sum            'C122 H111 Cl2 Cu3 F18 N9 O P3'
_chemical_formula_weight         2415.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.061(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.081(3)
_cell_length_b                   23.6440(16)
_cell_length_c                   27.5317(18)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.63
_cell_volume                     23814(3)
_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  0.0566
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_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90171
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         4.874
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         25909
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1091
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3360
_reflns_number_gt                16829
_reflns_number_total             25909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301286w_si_002_3.cif
_cod_data_source_block           Greg1518f
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330641