Aquachloro[tris(methylpyridyl)amine]cobalt(III) diperchlorate monohydrate
Failes, Timothy W.; Acta Crystallographica Section E 60 (2004) m781–m782; doi:10.1107/S1600536804011341

data_2203756
_publ_section_title
;
 Aquachloro[tris(methylpyridyl)amine]cobalt(III) diperchlorate
 monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m781
_journal_page_last               m782
_journal_paper_doi               10.1107/S1600536804011341
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co Cl (C18 H18 N4) (H2 O)] (Cl O4)2, H2 O'
_chemical_formula_moiety         'C18 H20 Cl1 Co N4 O 2+, 2Cl O4 -, H2 O'
_chemical_formula_sum            'C18 H22 Cl3 Co N4 O10'
_chemical_formula_weight         619.68
_chemical_name_common
;
Aquachloro[tris(methylpyridyl)amine]cobalt(III) diperchlorate monohydrate
;
_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                 90.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.882(2)
_cell_length_b                   16.367(3)
_cell_length_c                   12.744(3)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.66
_cell_volume                     2478.3(8)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23833
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.53
_diffrn_standards_number         220
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0669P)^2^+0.0165P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4486
_reflns_number_total             5830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6039.cif
_cod_data_source_block           I
_cod_original_cell_volume        2478.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203756
_cod_database_fobs_code          2203756