Hydrogen-bonding and π‒π stacking interactions in aquachloridobis(1,10-phenanthroline)cobalt(II) chloride dichloridobis(1,10-phenanthroline)cobalt(II) hexahydrate
Janice M. Rubin-Preminger; Leonid Kozlov; Israel Goldberg; Acta Crystallographica Section C 64 (2008) m83–m86; doi:10.1107/S0108270107064803

data_2016450
_publ_section_title
;
 Hydrogen-bonding and \p--\p stacking interactions in
 aquachloridobis(1,10-phenanthroline)cobalt(II) chloride
 dichloridobis(1,10-phenanthroline)cobalt(II) hexahydrate
;
_journal_coeditor_code           SK3176
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m83
_journal_page_last               m86
_journal_paper_doi               10.1107/S0108270107064803
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co Cl (C12 H8 N2)2 (H2 O)] Cl, [Co Cl2 (C12 H8 N2)2], 6H2 O'
_chemical_formula_moiety
'C24 H16 Cl2 Co N4, C24 H18 Cl Co N4 O +, Cl-, 6(H2 O)'
_chemical_formula_sum            'C48 H46 Cl4 Co2 N8 O7'
_chemical_formula_weight         1106.59
_chemical_name_systematic
;
aquachloridobis(1,10-phenanthroline)cobalt(II) chloride
dichloridobis(1,10-phenanthroline)cobalt(II) hexahydrate
;
_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                 98.7921(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0905(2)
_cell_length_b                   23.9088(3)
_cell_length_c                   14.2504(2)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.37
_cell_volume                     4744.36(11)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f scans'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33988
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.7906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     641
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+3.9707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                6868
_reflns_number_total             11176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016450
_cod_database_fobs_code          2016450