Tetraaquabis(pyridine-κ<i>N</i>)cobalt(II) diacetate
Clegg, Jack K.; Hayter, Michael J.; Jolliffe, Katrina A.; Lindoy, Leonard F.; Acta Crystallographica Section E 62 (2006) m873–m874; doi:10.1107/S1600536806010257

data_2208740
_publ_section_title
;
 Tetraaquabis(pyridine-\k<i>N</i>)cobalt(II) diacetate
;
_journal_coeditor_code           TK2017
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m873
_journal_page_last               m874
_journal_paper_doi               10.1107/S1600536806010257
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C5 H5 N)2 (H2 O)4] (C2 H3 O2)2'
_chemical_formula_moiety         'C10 H18 Co N2 O4 2+, 2C2 H3 O2 -'
_chemical_formula_sum            'C14 H24 Co N2 O8'
_chemical_formula_weight         407.28
_chemical_name_systematic
;
tetraaquadipyridylcobalt(II) acetate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3770(13)
_cell_length_b                   9.6030(15)
_cell_length_c                   11.6700(18)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     905.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WINGX-32 (Farrugia, 1999)'
_computing_publication_material
'enCIFer (Version 1.0; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.018
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8936
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.4
_diffrn_standards_number         145
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.023
_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^)+(0.0396P)^2^+0.2088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                2148
_reflns_number_total             2304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C14 H24 Co1 N2 O8'
_cod_database_code               2208740
_cod_database_fobs_code          2208740