Three 2-oxazolinyl rings on one quaternary carbon atom: preparation of a novel tripodal tris(oxazolinyl) ligand and the tetrameric molecular structure of its CuI complex
Bellemin-Laponnaz, Stéphane; Gade, Lutz H.; Chemical Communications  (2002) 1286–; doi:10.1039/b202846h

data_7114304
_publ_section_title
;
 Three 2-oxazolinyl rings on one quaternary carbon atom: preparation of a
 novel tripodal tris(oxazolinyl) ligand and the tetrameric molecular
 structure of its CuI complex
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1286
_journal_paper_doi               10.1039/b202846h
_journal_year                    2002
_chemical_formula_moiety         'C36 H58 B2 Cl4 Cu2 F8 N6 O6'
_chemical_formula_sum            'C36 H58 B2 Cl4 Cu2 F8 N6 O6'
_chemical_formula_weight         1113.40
_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'
_audit_creation_date             22-05-01
_cell_angle_alpha                90
_cell_angle_beta                 94.367(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3723(2)
_cell_length_b                   22.4765(4)
_cell_length_c                   19.4660(3)
_cell_measurement_reflns_used    18734
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     4961.25(15)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
18734 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  1.6 deg 1 scans of   40 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00  113 frames
Friedel pairs were averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18734
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   ******
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         6.689
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                6698
_reflns_number_total             11600
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b202846h.txt
_cod_data_source_block           st908
_cod_original_cell_volume        4961.3(1)
_cod_database_code               7114304