<i>trans</i>-Imidazole isomer of the bis(<small>L</small>-histidinato)cobalt(III) complex
Leverett J. Zompa; Acta Crystallographica Section E 61 (2005) m849–m851; doi:10.1107/S1600536805010123

data_2205659
_publ_section_title
;
 <i>trans</i>-Imidazole isomer of the
 bis(<small>L</small>-histidinato)cobalt(III) complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m849
_journal_page_last               m851
_journal_paper_doi               10.1107/S1600536805010123
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Co(C6 H8 N3 O2)2], Cl 0.4, N O3 0.6, 2.5H2 O'
_chemical_formula_moiety
'2C12 H16 Co N6 O4 +, 0.8Cl -, 1.2N O3 -, 5 H2 O'
_chemical_formula_sum            'C12 H21 Cl0.4 Co N6.6 O8.3'
_chemical_formula_weight         463.65
_chemical_name_systematic
;
bis(L-histidinato)cobalt(III)--chloride--nitrate--water (1/0.4/0.6/2.5)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 108.189(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.398(3)
_cell_length_b                   9.8390(10)
_cell_length_c                   13.5900(10)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      12.4
_cell_volume                     3734.4(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XSHELL (Bruker, 1999)'
_computing_publication_material  XSCANS
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5319
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  .813
_exptl_absorpt_correction_T_min  .769
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      1.65
_exptl_crystal_density_method    floatation
_exptl_crystal_description       plate
_exptl_crystal_F_000             1877
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.447
_refine_ls_abs_structure_details 'Flack (1983),  218 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0612P)^2^+2.4496P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4589
_reflns_number_total             5037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C12 H21 Cl0.40 Co1 N6.6 O8.3'
_cod_database_code               2205659
_cod_database_fobs_code          2205659