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_4303009
_publ_section_title
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Cap for Copper(I) Ions! Metallosupramolecular Solid and Solution State
Structures on the Basis of the Dynamic Tetrahedral [Cu(phenAr2)(py)2]+ Motif
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_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            'C124 H96 Cl8 Cu3 F12 N12 P2'
_chemical_formula_weight         2518.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.248(3)
_cell_length_b                   16.735(3)
_cell_length_c                   25.463(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.45
_cell_volume                     5977(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.4873
_diffrn_reflns_av_sigmaI/netI    0.3646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Crystal description with 6 faces,

 X-SHAPE 1.06 (STOE & Cie, 1999)

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2570
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10498
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.2994
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.3781
_reflns_number_gt                2207
_reflns_number_total             10498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900657w_si_002_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303009