Bis{2-[(guanidinoimino)methyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) chloride hemihydrate
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 69 (2013) m165–m166; doi:10.1107/S1600536813004534

data_2237576
_publ_section_title
;
 Bis{2-[(guanidinoimino)methyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III)
 chloride hemihydrate
;
_journal_coeditor_code           WM2724
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m165
_journal_page_last               m166
_journal_paper_doi               10.1107/S1600536813004534
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C8 H9 N4 O)2] Cl, 0.5H2 O'
_chemical_formula_moiety         'C16 H18 Co N8 O2 +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C16 H19 Cl Co N8 O2.5'
_chemical_formula_weight         457.77
_chemical_name_systematic
'Bis{2-[(guanidinoimino)methyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) chloride hemihydrate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.773(2)
_cell_angle_beta                 92.019(2)
_cell_angle_gamma                91.458(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9043(2)
_cell_length_b                   10.2078(2)
_cell_length_c                   18.5358(4)
_cell_measurement_reflns_used    29670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.6726
_cell_measurement_theta_min      2.8397
_cell_volume                     1838.84(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            84837
_diffrn_reflns_theta_full        40
_diffrn_reflns_theta_max         40.5
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011), derived from an expression by
Clark & Reid (1995)]
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         23430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.4736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                19519
_reflns_number_total             23430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2724.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C16 H19 Cl Co N8 O2.50'
_cod_database_code               2237576
_cod_database_fobs_code          2237576