Blue and red shift hydrogen bonds in crystalline cobaltocinium complexes
Diana, Eliano; Chierotti, Michele R.; Marchese, Edoardo M. C.; Croce, Gianluca; Milanesio, Marco; Stanghellini, Pier Luigi; New Journal of Chemistry 36 (2012) 1099–; doi:10.1039/c2nj20760e

data_7052871
_publ_section_title
;
 Blue and red shift hydrogen bonds in crystalline cobaltocinium complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1099
_journal_paper_doi               10.1039/c2nj20760e
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C10 H10 Co F6 Sb'
_chemical_formula_weight         424.9
_chemical_name_common            'cobaltocenium hexafluoridophosphate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2135(14)
_cell_length_b                   9.2135(14)
_cell_length_c                   12.3440(11)
_cell_measurement_temperature    150(2)
_cell_volume                     907.5(2)
_computing_cell_refinement       'CrysAlis RED 1.171.26 (OXford Diffraction)'
_computing_data_collection       'CrysAlis CCD 1.171.26 (OXford Diffraction)'
_computing_data_reduction        'CrysAlis RED 1.171.26 (OXford Diffraction)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, L. J., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2007)'
_computing_structure_solution    'Sir2008 (Burla, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.866
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.674224003
_exptl_absorpt_correction_T_min  0.432345898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.26
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+3.3320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1233
_reflns_number_total             1281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20760e.txt
_cod_data_source_block           edo1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C10 H10 Co1 F6 Sb1'
_cod_database_code               7052871