Synthesis and Characterization of Chlorinated Alkenylcobaloximes To Probe the Mechanism of Vitamin B12-Catalyzed Dechlorination of Priority Pollutants
Kevin M. McCauley; Scott R. Wilson; Wilfred A. van der Donk; Inorganic Chemistry 41 (2002) 393–404; doi:10.1021/ic011023x

data_4317465
_publ_contact_author
;
Wilfred A. van der Donk
Department of Chemistry
University of Illinois at Urbana-Champaign
600 South Mathews Avenue
Urbana, Illinois  61801
USA
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_publ_contact_author_email       vddonk@uiuc.edu
_publ_contact_author_fax         '1  217 244 8024'
_publ_contact_author_phone       '1  217 244 5360'
_publ_section_title
;
 Synthesis and Characterization of Chlorinated Alkenylcobaloximes To Probe
 the Mechanism of Vitamin B12-Catalyzed Dechlorination of Priority
 Pollutants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              393
_journal_page_last               404
_journal_paper_doi               10.1021/ic011023x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C15 H20 Cl2 Co N5 O4, C H2 Cl2'
_chemical_formula_sum            'C16 H22 Cl4 Co N5 O4'
_chemical_formula_weight         549.12
_chemical_name_common            Co(dmgH)2(py)(CCl=CHCl)
_chemical_name_systematic
;
?
;
_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
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.721(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0964(11)
_cell_length_b                   13.3142(12)
_cell_length_c                   14.9277(14)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     2263.2(4)
_computing_cell_refinement       'SAINT V5 (Bruker, 1998)'
_computing_data_collection       'SMART V5 (Bruker, 1998)'
_computing_data_reduction        'SAINT V5 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V5 (Bruker, 1998)'
_computing_publication_material  'CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL V5 (Bruker, 1998)'
_computing_structure_solution    'SHELXTL V5 (Bruker, 1998)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7466
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  389
_diffrn_standards_number         164
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                1973
_reflns_number_total             2703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011023x_1.cif
_cod_data_source_block           p38ha
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4317465