Electronic structural effects in self-exchange reactions.
Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.; The journal of physical chemistry. B 114 (2010) 14729–14734; doi:10.1021/jp103009b

data_1502693
_publ_section_title
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 Electronic structural effects in self-exchange reactions.
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_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14729
_journal_page_last               14734
_journal_paper_doi               10.1021/jp103009b
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C27 H33 F6 N3 O13 P Ru3'
_chemical_formula_weight         1055.74
_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'
_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                 100.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.330(2)
_cell_length_b                   7.7725(8)
_cell_length_c                   22.864(2)
_cell_measurement_reflns_used    6843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.77
_cell_volume                     3725.1(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX 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
_diffrn_reflns_av_R_equivalents  0.0612
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         2.156
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7003
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+14.2078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                5667
_reflns_number_total             7003
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp103009b_si_002.cif
_cod_data_source_block           eb_091109b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3725.2(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1502693