Cyclopropanation and Diels‒Alder reactions catalyzed by the first heterobimetallic complexes with bridging phosphinooxazoline ligands
Braunstein, Pierre; Clerc, Guislaine; Morise, Xavier; New Journal of Chemistry 27 (2003) 68–72; doi:10.1039/b206410n

data_7050414
_publ_section_title
;
 Cyclopropanation and Diels--Alder reactions catalyzed by the first
 heterobimetallic complexes with bridging phosphinooxazoline ligands
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              68
_journal_page_last               72
_journal_paper_doi               10.1039/b206410n
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C73 H70 B2 Cl6 Cu2 F8 Fe2 N4 O10 P4'
_chemical_formula_sum            'C73 H70 B2 Cl6 Cu2 F8 Fe2 N4 O10 P4'
_chemical_formula_weight         1912.39
_chemical_name_common            'Compound 2 1.5 CH2Cl2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.598(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.4623(7)
_cell_length_b                   14.3872(6)
_cell_length_c                   12.4708(4)
_cell_measurement_reflns_used    13114
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      1.4
_cell_volume                     4080.9(3)
_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
;
13114 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  29. mm.
Scan angle =  2.0 deg 1 scans of   71 sec per frame.
Data collection was divided into  1 sets
with the following starting angles and number of frames :

Set 1 Theta =    8.85 Omega =  180.00 Kappa =    0.00   76 frames
Friedel pairs were not averaged. Internal R = 0.04
;
_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
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13114
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                4571
_reflns_number_total             6229
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b206410n.txt
_cod_data_source_block           st341
_cod_database_code               7050414