Bis(3-acetylpyridine-κ<i>N</i>)diaquabis(selenocyanato-κ<i>N</i>)cobalt(II)
Werner, Julia; Boeckmann, Jan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m703–; doi:10.1107/S1600536812018387

data_2234545
_publ_section_title
;
 Bis(3-acetylpyridine-\k<i>N</i>)diaquabis(selenocyanato-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           BT5898
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m703
_journal_paper_doi               10.1107/S1600536812018387
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N C Se)2 (C7 H7 N O)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H18 Co N4 O4 Se2'
_chemical_formula_sum            'C16 H18 Co N4 O4 Se2'
_chemical_formula_weight         547.19
_chemical_name_systematic
;
Bis(3-acetylpyridine-\k<i>N</i>)diaquabis(selenocyanato-\k<i>N</i>)cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 128.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1098(6)
_cell_length_b                   9.0064(4)
_cell_length_c                   14.9734(5)
_cell_measurement_reflns_used    16689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.64
_cell_volume                     2025.13(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011).
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16689
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.471
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+2.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2260
_reflns_number_total             2409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5898.cif
_cod_data_source_block           I
_cod_original_cell_volume        2025.13(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234545
_cod_database_fobs_code          2234545