Bimetallic reactivity. Preparations, properties and structures of complexes formed by unsymmetrical binucleating ligands bearing 4- and 6-coordinate sites supported by alkoxide bridges
Incarvito, Christopher; Lam, Matthew; Rhatigan, Brian; Rheingold, Arnold L.; Qin, C. Jin; Gavrilova, Anna L.; Bosnich, B.; Journal of the Chemical Society, Dalton Transactions  (2001) 3478–; doi:10.1039/b103164n

data_7010752
_publ_section_title
;
 Bimetallic reactivity. Preparations, properties and structures of
 complexes formed by unsymmetrical binucleating ligands bearing 4- and
 6-coordinate sites supported by alkoxide bridges
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3478
_journal_paper_doi               10.1039/b103164n
_journal_year                    2001
_chemical_formula_sum            'C43 H63 F6 Mn2 N5 O8 P'
_chemical_formula_weight         1032.83
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.2919(8)
_cell_angle_beta                 68.9785(3)
_cell_angle_gamma                79.8058(8)
_cell_formula_units_Z            2
_cell_length_a                   12.1741(2)
_cell_length_b                   13.5908(2)
_cell_length_c                   16.5007(2)
_cell_measurement_temperature    223(2)
_cell_volume                     2485.87(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.406
_diffrn_measured_fraction_theta_max 0.406
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10430
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.723
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.723
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3149
_refine_ls_wR_factor_ref         0.3224
_reflns_number_gt                4062
_reflns_number_total             4417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103164n.txt
_cod_data_source_block           complex_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2485.88(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010752