Cobalt(II) aldoxime complexes stabilised by halide hydrogen bonding: crystal structures of [Co{HONC(H)(Me)}4X2] (X = Cl or Br) and [Co{HONC(H)(Pr)}4Cl2]
Hierso, Jean-Cyrille; Bouwman, Elisabeth; Ellis, Dianne D.; Pérez Cabero, Mónica; Reedijk, Jan; Spek, Anthony L.; Journal of the Chemical Society, Dalton Transactions  (2001) 197–; doi:10.1039/b007919g

data_7010309
_publ_section_title
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 Cobalt(II) aldoxime complexes stabilised by halide hydrogen bonding:
 crystal structures of [Co{HON&#xE006;C(H)(Me)}4X2]
 (X&#x2005;=&#x2005;Cl or Br) and [Co{HON&#xE006;C(H)(Pr)}4Cl2]
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              197
_journal_paper_doi               10.1039/b007919g
_journal_year                    2001
_chemical_formula_moiety         'C16 H36 Cl2 Co N4 O4'
_chemical_formula_sum            'C16 H36 Cl2 Co N4 O4'
_chemical_formula_weight         478.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.1284(10)
_cell_angle_beta                 87.0347(12)
_cell_angle_gamma                88.4322(10)
_cell_formula_units_Z            2
_cell_length_a                   7.48640(10)
_cell_length_b                   12.7386(3)
_cell_length_c                   12.7471(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1207.35(4)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT '
_computing_data_reduction        'DENZO 1.11.0'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19232
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULabsCAN in PLATON (Spek, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                5046
_reflns_number_total             5798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b007919g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7010309