Use of 13C-1H NMR Coupling Constants To Assess the Binding of Imidazole Ring Ligands to Metals
Scott J. Moore; Rene J. Lachicotte; Sharon T. Sullivan; Luigi G. Marzilli; Inorganic Chemistry 38 (1999) 383–390; doi:10.1021/ic980519k

data_4321738
_publ_section_title
;
 Use of 13C-1H NMR Coupling Constants To Assess the Binding of Imidazole
 Ring Ligands to Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              383
_journal_page_last               390
_journal_paper_doi               10.1021/ic980519k
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C14 H22 Co N7 O4'
_chemical_formula_weight         411.32
_chemical_name_common            1-methylimidazole-cyanomethylcobaloxime
_chemical_name_systematic
; 
 trans-bis(Dimethylglyoximato)-cyanomethyl-1-methylimidazole-cobalt(iii) 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.82970(10)
_cell_length_b                   11.15190(10)
_cell_length_c                   16.1352(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1768.74(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11348
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Golden
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.860
_refine_ls_goodness_of_fit_obs   0.879
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_restrained_S_obs      0.879
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.8447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_obs         0.0710
_reflns_number_observed          3947
_reflns_number_total             4268
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980519k_3.cif
_cod_data_source_block           NMeImdCo(DH)2CH2CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.8447P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.8447P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321738