{<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-3-phenylprop-2-en-1-ylidene]propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>'}dichloridocobalt(II)
Montazerozohori, Morteza; Habibi, Mohammad Hossein; Amirnasr, Mehdi; Ariyoshi, Keita; Suzuki, Takayoshi; Acta Crystallographica Section E 65 (2009) m617–; doi:10.1107/S1600536809016274

data_2221927
_publ_section_title
{<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-3-phenylprop-2-en-1-ylidene]propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>'}dichloridocobalt(II)
_journal_coeditor_code           BT2939
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m617
_journal_paper_doi               10.1107/S1600536809016274
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co Cl2 (C21 H22 N2)]'
_chemical_formula_moiety         'C21 H22 Cl2 Co N2'
_chemical_formula_sum            'C21 H22 Cl2 Co N2'
_chemical_formula_weight         432.24
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>'-Bis[(<i>E</i>)-3-phenylprop-2-en-1-ylidene]propane-
1,3-diamine-\k^2^<i>N</i>,<i>N</i>']dichloridocobalt(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.531(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4976(5)
_cell_length_b                   16.1594(8)
_cell_length_c                   16.6238(10)
_cell_measurement_reflns_used    16882
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.0
_cell_volume                     2013.4(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23596
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4806
_reflns_number_total             5826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2939.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221927
_cod_database_fobs_code          2221927