A Favorable Case Where an Experimental Electron Density Analysis Offers a Lead for Understanding a Specific Fluxional Process Observed in Solution
Yannick Ortin; Noël Lugan; Sébastien Pillet; Mohammed Souhassou; Claude Lecomte; Karine Costuas; Jean-Yves Saillard; Inorganic Chemistry 44 (2005) 9607–9609; doi:10.1021/ic051239p

data_4310244
_publ_contact_author             'Lugan, N.'
_publ_contact_author_email       lugan@lcc-toulouse.fr
_publ_section_title
;
A Favorable Case Where an Experimental Electron Density Analysis Offers a
Lead for Understanding a Specific Fluxional Process Observed in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9607
_journal_page_last               9609
_journal_paper_doi               10.1021/ic051239p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C30 H17 Co2 Mn O9'
_chemical_formula_sum            'C30 H17 Co2 Mn O9'
_chemical_formula_weight         694.24
_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_date             2005-10-12T13:01:39-00:00
_audit_creation_method           'manual editing'
_cell_angle_alpha                98.870(4)
_cell_angle_beta                 90.080(4)
_cell_angle_gamma                97.201(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2994(5)
_cell_length_b                   10.1733(5)
_cell_length_c                   14.6154(7)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      1.81
_cell_volume                     1355.08(12)
_computing_structure_refinement  'MoPro (Hansen, 00/2001 version)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device_type  'Xcalibur (Oxford Diffraction)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_unetI/netI     0.025
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            119756
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        68.37
_diffrn_reflns_theta_max         68.37
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal model
based on expressions derived by R.C. Clark & J.S. Reid
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plateled
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.860
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         33984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.860
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0222
_refine_ls_wR_factor_ref         0.0222
_reflns_number_gt                33984
_reflns_number_total             35022
_reflns_threshold_expression     >0
_cod_data_source_file            ic051239psi20051019_120802.cif
_cod_data_source_block           ketrx
_cod_database_code               4310244