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_4322746
_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         'C21 H26 B N7 O8 S Cl2 Re '
_chemical_formula_sum            'C21 H26 B Cl2 N7 O8 Re S'
_chemical_formula_weight         804.45
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.4640(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.0866(6)
_cell_length_b                   26.3010(20)
_cell_length_c                   12.4592(7)
_cell_measurement_reflns_used    8003
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      5.00
_cell_volume                     3250.3(4)
_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       'Siemens R 3     '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21858
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1577.07
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.35
_refine_diff_density_max         4.43
_refine_diff_density_min         -6.45
_refine_ls_goodness_of_fit_obs   2.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5598
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          0.100
_refine_ls_shift/esd_max         0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0015F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.141
_refine_ls_wR_factor_obs         0.141
_reflns_number_observed          5599
_reflns_number_total             7050
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic971145i_1.cif
_cod_data_source_block           Re-SCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0015F^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)+0.0015F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H26 B N7 O8 S Cl2 Re '
_cod_database_code               4322746