Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions.
Gervasio, Giuliana; Marabello, Domenica; Bianchi, Riccardo; Forni, Alessandra; The journal of physical chemistry. A 114 (2010) 9368–9373; doi:10.1021/jp105130z

data_1502714
_publ_section_title
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 Detection of weak intramolecular interactions in Ru(3)(CO)(12) by
 topological analysis of charge density distributions.
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_journal_issue                   34
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9368
_journal_page_last               9373
_journal_paper_doi               10.1021/jp105130z
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C12 O12 Ru3'
_chemical_formula_sum            'C12 O12 Ru3'
_chemical_formula_weight         639.33
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.578(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9959(2)
_cell_length_b                   14.6373(8)
_cell_length_c                   14.3746(8)
_cell_measurement_reflns_used    149997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      2.94
_cell_volume                     1653.79(15)
_computing_cell_refinement       'Oxford CrysAlisPro'
_computing_data_collection       'Oxford CrysAlisPro'
_computing_data_reduction        'Oxford CrysAlisPro'
_computing_structure_refinement  'VALTOPO (Bianchi, Forni  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device       'Oxford Gemini Ultra'
_diffrn_measurement_method       phiscan
_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  0.0290
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            149997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.50
_refine_diff_density_rms         0.20
_refine_ls_goodness_of_fit_all   1.0206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12159
_refine_ls_R_factor_all          0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s2
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0199
_reflns_number_gt                12160
_reflns_number_total             17574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp105130z_si_002.cif
_cod_data_source_block           Ru3(CO)12_set1A
_cod_depositor_comments
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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        1653.79(14)
_cod_database_code               1502714
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
 
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
 
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk and Dijkl are multiplied by 10000.
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