Linkage Isomerization of MSCN(CDOH)2(CDO)BMe to MNCS(CDOH)2(CDO)BMe (M = Tc, Re). Crystal Structures of TcNCS(CDOH)2(CDO)BMe, ReNCS(CDOH)2(CDO)BMe, and ReSCN(CDOH)2(CDO)BMe
S. Jurisson; M.M. Halihan; J.D. Lydon; C.L. Barnes; D.P. Nowotnik; A.D. Nunn; Inorganic Chemistry 37 (1998) 1922–1928; doi:10.1021/ic971145i

data_4322747
_publ_contact_author
;
S. Jurisson
Chemistry Department
University of Missouri
Columbia, Missouri 65211 USA
;
_publ_section_title
;
 Linkage Isomerization of MSCN(CDOH)2(CDO)BMe to MNCS(CDOH)2(CDO)BMe (M =
 Tc, Re). Crystal Structures of TcNCS(CDOH)2(CDO)BMe,
 ReNCS(CDOH)2(CDO)BMe, and ReSCN(CDOH)2(CDO)BMe
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1922
_journal_page_last               1928
_journal_paper_doi               10.1021/ic971145i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C20 H27 B N7 O6 S Tc '
_chemical_formula_sum            'C20 H27 B N7 O6 S Tc'
_chemical_formula_weight         602.34
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.8140(20)
_cell_length_b                   17.855(3)
_cell_length_c                   17.997(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     5081.6(18)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a    '
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4192
_diffrn_reflns_theta_max         59.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.81
_exptl_absorpt_correction_T_max  0.3438
_exptl_absorpt_correction_T_min  0.2424
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             2472.98
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.49
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         3509
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          3509
_reflns_number_total             4192
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic971145i_2.cif
_cod_data_source_block           Tc-NCS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^2^)' 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^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H27 B N7 O6 S Tc '
_cod_database_code               4322747