Isotopic effects may induce cooperativity in valence tautomeric transition.
Cador, Olivier; Dei, Andrea; Sangregorio, Claudio; Chemical communications (Cambridge, England)  (2004) 652–653; doi:10.1039/b313049e

data_7102515
_publ_section_title
;
 Isotopic effects may induce cooperativity in valence tautomeric
 transition.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              652
_journal_page_last               653
_journal_paper_doi               10.1039/b313049e
_journal_year                    2004
_chemical_formula_moiety         'C31.5 H47 Cl3 Co1 F6 N4 O2 P1'
_chemical_formula_sum            'C31.5 H44 Cl3 Co D3 F6 N4 O2 P'
_chemical_formula_weight         826.00
_chemical_name_common
;
(dl-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra-
azacyclotetradecane N,N',N'',N''' )-(9,10-dioxophenanthrene-O,O')-
cobalt(ii) hexafluorophosphate dichloromethane solvate
;
_chemical_name_systematic
;
(dl-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetra-azacyclotetradecane N,N',N'',N'''
)-(9,10-dioxophenanthrene-O,O')-cobalt(ii) hexafluorophosphate dichloromethane
solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.41(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.303(4)
_cell_length_b                   12.647(2)
_cell_length_c                   29.649(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.13
_cell_measurement_theta_min      7.66
_cell_volume                     7463(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2002 (Giacovazzo, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius MACH34'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.002340
_diffrn_orient_matrix_UB_12      0.075608
_diffrn_orient_matrix_UB_13      -0.009241
_diffrn_orient_matrix_UB_21      0.046257
_diffrn_orient_matrix_UB_22      0.005548
_diffrn_orient_matrix_UB_23      0.019263
_diffrn_orient_matrix_UB_31      0.019504
_diffrn_orient_matrix_UB_32      -0.022195
_diffrn_orient_matrix_UB_33      -0.026990
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        13
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2067
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+8.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2788
_reflns_number_gt                3083
_reflns_number_total             6428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313049e.txt
_cod_data_source_block           cd2cl2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31.5 H44 D3 Cl3 Co1 F6 N4 O2 P1'
_cod_database_code               7102515