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_7010311
_publ_section_title
;
 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         'C8 H20 Br2 Co N4 O4'
_chemical_formula_sum            'C8 H20 Br2 Co N4 O4'
_chemical_formula_weight         455.03
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7954(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5824(2)
_cell_length_b                   12.1368(4)
_cell_length_c                   9.2141(3)
_cell_measurement_temperature    150(2)
_cell_volume                     844.97(5)
_computing_cell_refinement       'DENZO 1.11'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6544
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    5.757
_exptl_absorpt_correction_T_max  0.3986
_exptl_absorpt_correction_T_min  0.2828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0173P)^2^+0.3579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1714
_reflns_number_total             1930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b007919g.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7010311