Mn(ii) complexes containing the polypyridylic chiral ligand (−)-pinene[5,6]bipyridine. Catalysts for oxidation reactions
Rich, Jordi; Rodríguez, Montserrat; Romero, Isabel; Vaquer, Lydia; Sala, Xavier; Llobet, Antoni; Corbella, Montserrat; Collomb, Marie-Noëlle; Fontrodona, Xavier; Dalton Transactions  (2009) 8117–8126; doi:10.1039/b906435d

data_7002318
_publ_section_title
;
 Mn(ii) complexes containing the polypyridylic chiral ligand
 (&#x2212;)-pinene[5,6]bipyridine. Catalysts for oxidation reactions
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_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8117
_journal_page_last               8126
_journal_paper_doi               10.1039/b906435d
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H45 Mn2 N4 O6, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C42 H49 Cl4 F6 Mn2 N4 O6 P'
_chemical_formula_weight         1102.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.63(2)
_cell_length_b                   18.08(3)
_cell_length_c                   10.392(18)
_cell_measurement_temperature    100(2)
_cell_volume                     2373(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                4579
_reflns_number_total             5860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906435d.txt
_cod_data_source_block           720646
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        2372(7)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7002318