Crystal structure of [3-(N-methyl-2-pyridyl-N-hydroxy-methyl-2-pyridyl)aminopropionic acid-?4N,N',N'',O]-(flavonolato-?2O,O')cobalt(III) chloride — water (1:2), [Co(C15H17N3O3)(C15H9O3)]Cl · 2H2O
Gábor Baráth; Gergely Rácz; Gábor Speier; József Sándor Pap; József Kaizer; Michel Giorgi; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 414–; doi:

data_8103150
_publ_section_title
;
 Crystal structure of
 [3-(N-methyl-2-pyridyl-N-hydroxy-methyl-2-pyridyl)aminopropionic
 acid-?4N,N',N'',O]-(flavonolato-?2O,O')cobalt(III) chloride --- water
 (1:2), [Co(C15H17N3O3)(C15H9O3)]Cl &#x00B7; 2H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              414
_journal_volume                  226
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H30 Cl1 Co1 N3 O8'
_chemical_formula_sum            'C30 H30 Cl Co N3 O8'
_chemical_formula_weight         654.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-30T15:27:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.341(1)
_cell_angle_beta                 100.289(1)
_cell_angle_gamma                104.827(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1874(3)
_cell_length_b                   12.2733(3)
_cell_length_c                   16.6712(6)
_cell_measurement_reflns_used    17399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      1.27
_cell_measurement_wavelength     0.71073
_cell_volume                     1561.03(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17399
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.27
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+4.1136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                4372
_reflns_number_total             6612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3412.cff
_cod_data_source_block           bg2
_cod_depositor_comments
;
 Marking atoms 'O8', 'O9', 'O10' and 'O11' as belonging to disorder
 groups '1', '2', '3' and '4' after consulting the original publication.

 Antanas Vaitkus,
 2017-09-11
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_cod_database_code               8103150