<i>trans</i>-Bis(aniline-κ<i>N</i>)dichlorobis(ethanol-κ<i>O</i>)cobalt(II)
Clegg, William; Martin, Nicola C.; Acta Crystallographica Section E 63 (2007) m856–m856; doi:10.1107/S1600536807007805

data_2212731
_publ_section_title
<i>trans</i>-Bis(aniline-\k<i>N</i>)dichlorobis(ethanol-\k<i>O</i>)cobalt(II)
_journal_coeditor_code           WN2117
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m856
_journal_page_last               m856
_journal_paper_doi               10.1107/S1600536807007805
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co Cl2 (C6 H7 N)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C16 H26 Cl2 Co N2 O2'
_chemical_formula_sum            'C16 H26 Cl2 Co N2 O2'
_chemical_formula_weight         408.22
_chemical_name_systematic
;
trans-Bis(aniline-\kN)dichlorobis(ethanol-\kO)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.642(5)
_cell_angle_beta                 81.726(5)
_cell_angle_gamma                73.017(5)
_cell_formula_units_Z            1
_cell_length_a                   5.8166(16)
_cell_length_b                   6.8339(19)
_cell_length_c                   12.263(3)
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      3.12
_cell_volume                     461.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             213
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1583
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1278
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2117.cif
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_cod_database_code               2212731
_cod_database_fobs_code          2212731