Asymmetric Construction of a Ferrocenyl Phosphapalladacycle from Achiral Enones and a Demonstration of Its Catalytic Potential
Gan, Kennard; Sadeer, Abdul; Xu, Chang; Li, Yongxin; Pullarkat, Sumod A.; Organometallics 33 (2014) 5074–; doi:10.1021/om5007215

data_4084348
_publ_section_title
;
 Asymmetric Construction of a Ferrocenyl Phosphapalladacycle from Achiral
 Enones and a Demonstration of Its Catalytic Potential
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5074
_journal_paper_doi               10.1021/om5007215
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H43 Cl Fe N O P Pd, C H2 Cl2'
_chemical_formula_sum            'C46 H45 Cl3 Fe N O P Pd'
_chemical_formula_weight         927.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1263(6)
_cell_length_b                   12.7090(7)
_cell_length_c                   29.4776(19)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.53
_cell_volume                     4168.3(4)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28070
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         0.863
_refine_diff_density_min         -1.170
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         12611
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_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                9299
_reflns_number_total             12611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5007215_si_002.cif
_cod_data_source_block           leung673
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084347--4084348.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4084348