Bridged (β-alkoxyalkyl)CoIII(salen) complexes by intramolecular alkoxycobaltation of unactivated alkenes: new models for coenzyme B12
Blaauw, Rolf; Kingma, Irene E.; Laan, Jan H.; van der Baan, Juul L.; Balt, Sijbe; de Bolster, Martinus W. G.; Klumpp, Gerhard W.; Smeets, Wilberth J. J.; Spek, Anthony L.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1199–; doi:10.1039/b000196l

data_7213254
_publ_section_title
;
 Bridged (\b-alkoxyalkyl)CoIII(salen) complexes by intramolecular
 alkoxycobaltation of unactivated alkenes: new models for coenzyme B12
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1199
_journal_paper_doi               10.1039/b000196l
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H25 Co N2 O4, C H2 Cl2'
_chemical_formula_sum            'C23 H27 Cl2 Co N2 O4'
_chemical_formula_weight         525.30
_chemical_name_common            'Bridged (beta-alkoxyalkyl)Co(III)salen'
_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
_cell_angle_beta                 125.340(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4467(14)
_cell_length_b                   11.4978(7)
_cell_length_c                   19.0943(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      10.11
_cell_volume                     2229.1(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4578
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w-1 = sigma**2(Fo**2) + (0.0374P)**2 + 2.16P'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2223
_reflns_number_total             3932
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b000196lsup1.cif
_cod_data_source_block           s1537a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213254