Tetraethylammonium dichlorido[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(isoquinoline-2-carboxamidato)-κ^4^<i>N</i>]cobaltate(III)
Lee, Do Nam; Lee, Eun Yong; Kim, Cheal; Kim, Sung-Jin; Kim, Youngmee; Acta Crystallographica Section E 63 (2007) m1949–m1950; doi:10.1107/S1600536807029091

data_2214323
_publ_section_title
;Tetraethylammonium
 dichlorido[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(isoquinoline-2-carboxamidato)-\k^4^<i>N</i>]cobaltate(III)
;
_journal_coeditor_code           LH2427
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1949
_journal_page_last               m1950
_journal_paper_doi               10.1107/S1600536807029091
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C8 H20 N) [Co (C26 H16 N4 O2) Cl2]'
_chemical_formula_moiety         'C8 H20 N +, C26 H16 Cl2 Co N4 O2 -'
_chemical_formula_sum            'C34 H36 Cl2 Co N5 O2'
_chemical_formula_weight         676.51
_chemical_name_systematic
;
Tetraethylammonium
dichlorido[N,N'-(o-phenylene)bis(isoquinoline-2-carboxamidato)-
\k^4^N]cobaltate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.625(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.921(2)
_cell_length_b                   16.646(3)
_cell_length_c                   14.022(2)
_cell_measurement_reflns_used    813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.39
_cell_measurement_theta_min      2.16
_cell_volume                     3015.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3440
_reflns_number_total             5913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2427.cif
_cod_data_source_block           I
_cod_original_cell_volume        3015.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214323
_cod_database_fobs_code          2214323