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_4330643
_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         'C40 H36 CU N4 , P F6'
_chemical_formula_sum            'C40 H36 Cu F6 N4 P'
_chemical_formula_weight         781.24
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   36.7355(17)
_cell_length_c                   16.9674(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     9025.3(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
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_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.1854
_diffrn_reflns_av_sigmaI/netI    0.3223
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
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_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         15740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.2568
_refine_ls_R_factor_gt           0.1281
_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^)+(0.10P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3082
_reflns_number_gt                5230
_reflns_number_total             15740
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic301286w_si_003.cif
_cod_data_source_block           C3(II)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330643