Ethylenediammonium tetraaquabis(sulfato)cobaltate(II)
Leyva-Bailen, Patricia; Powell, Anthony V.; Vaqueiro, Paz; Acta Crystallographica Section E 63 (2007) m2643–m2644; doi:10.1107/S1600536807047174

data_2215931
_publ_section_title
;
 Ethylenediammonium tetraaquabis(sulfato)cobaltate(II)
;
_journal_coeditor_code           HB2558
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2643
_journal_page_last               m2644
_journal_paper_doi               10.1107/S1600536807047174
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H10 N2) [Co (S O4)2 (H2 O)4]'
_chemical_formula_moiety         'C2 H10 N2 2+ , Co1 H8 O12 S2 2-'
_chemical_formula_sum            'C2 H18 Co N2 O12 S2'
_chemical_formula_weight         385.24
_chemical_name_systematic
;
Ethylenediammonium tetraaquabis(sulfato)cobaltate(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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                74.925(2)
_cell_angle_beta                 72.281(2)
_cell_angle_gamma                79.183(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8164(2)
_cell_length_b                   7.0862(3)
_cell_length_c                   7.2305(3)
_cell_measurement_reflns_used    1929
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.5573
_cell_measurement_theta_min      2.99802
_cell_volume                     318.99(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius APEXII CCD area-detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8586
_diffrn_reflns_theta_full        29.946
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.998
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       block
_exptl_crystal_F_000             199
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0587
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000536
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 0.499 0.168 0.293
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0209
_refine_ls_wR_factor_gt          0.0194
_refine_ls_wR_factor_ref         0.0194
_reflns_number_gt                1698
_reflns_number_total             1929
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2558.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C2 H18 Co1 N2 O12 S2'
_cod_database_code               2215931
_cod_database_fobs_code          2215931