Transformations of the chameleon ligand 1,10-phenanthroline-5,6-dione/diol: <i>cis</i>-dichlorido(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')-<i>trans</i>-dipyridinecobalt(II) pyridine disolvate prepared from the diol
Cédric Desroches; Lars Öhrström; Acta Crystallographica Section C 63 (2007) m190–m192; doi:10.1107/S0108270107010554

data_2015968
_publ_section_title
;Transformations of the chameleon ligand 1,10-phenanthroline-5,6-dione/diol:
 <i>cis</i>-dichlorido(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')-<i>trans</i>-dipyridinecobalt(II)
 pyridine disolvate prepared from the diol
;
_journal_coeditor_code           SU3002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m190
_journal_page_last               m192
_journal_paper_doi               10.1107/S0108270107010554
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co Cl2 (C5 H5 N)2 (C12 H6 N2 O2)], 2C5 H5 N'
_chemical_formula_moiety         'C22 H16 Cl2 Co  N4 O2, 2(C5 H5 N)'
_chemical_formula_sum            'C32 H26 Cl2 Co N6 O2'
_chemical_formula_weight         656.44
_chemical_name_common
;
cis-dichloro(phenanthrolinedione)
trans-dipyridinecobalt(II) pyridine solvate
;
_chemical_name_systematic
;
<i>cis</i>-dichlorido(1,10-phenanthroline-5,6-dione-\k^2^N,N')-<i>trans</i>-
dipyridinecobalt(II) pyridine disolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3809(8)
_cell_length_b                   9.5957(3)
_cell_length_c                   15.7370(6)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.00
_cell_volume                     3077.67(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4843
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1348.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details 'Flack (1983), 2112 Friedel pairs'
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0618P)^2^+4.1274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                3663
_reflns_number_total             4843
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            su3002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32 H26 Cl2 Co1 N6 O2'
_cod_database_code               2015968
_cod_database_fobs_code          2015968