Bis(guanidinium) <i>trans</i>-diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')cobaltate(II)
Najafpour, M. Mahdi; Hołyńska, Małgorzata; Lis, Tadeusz; Acta Crystallographica Section E 64 (2008) m186–m186; doi:10.1107/S1600536807064884

data_2216913
_publ_section_title
;
 Bis(guanidinium)
 <i>trans</i>-diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_journal_coeditor_code           BI2267
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m186
_journal_page_last               m186
_journal_paper_doi               10.1107/S1600536807064884
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C H6 N3)2 [Co (C3 H2 O4)2 (H2 O)2]'
_chemical_formula_moiety         '2(C H6 N3 +), C6 H8 Co O10 2-'
_chemical_formula_sum            'C8 H20 Co N6 O10'
_chemical_formula_weight         419.23
_chemical_name_systematic
;
Bis(guanidinium)
<i>trans</i>-diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.61(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.969(3)
_cell_length_b                   11.524(4)
_cell_length_c                   8.272(3)
_cell_measurement_reflns_used    9403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     794.9(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Oxford Diffraction XcaliburPX CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11133
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         36.54
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2768
_reflns_number_total             3445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216913
_cod_database_fobs_code          2216913