Diammonium diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')cobaltate(II) dihydrate
Xu, Haiyun; Wang, Fengwu; Acta Crystallographica Section E 64 (2008) m493–; doi:10.1107/S1600536808004625

data_2217838
_publ_section_title
;
 Diammonium diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
 dihydrate
;
_journal_coeditor_code           TK2245
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m493
_journal_paper_doi               10.1107/S1600536808004625
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(N H4)2 [Co (C3 H3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C6 H8 Co O10, 2(H4 N), 2(H2 O)'
_chemical_formula_sum            'C6 H20 Co N2 O12'
_chemical_formula_weight         371.17
_chemical_name_systematic
;
Diammonium diaquabis(malonato-\k^2^O,O')cobalt(II) dihydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.032(5)
_cell_angle_beta                 73.076(5)
_cell_angle_gamma                88.062(5)
_cell_formula_units_Z            1
_cell_length_a                   6.950(2)
_cell_length_b                   7.075(2)
_cell_length_c                   7.433(2)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.9
_cell_volume                     349.45(17)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1817
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             193
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.041
_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^)+(0.0668P)^2^+0.0816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                1246
_reflns_number_total             1285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2245.cif
_cod_data_source_block           I
_cod_database_code               2217838
_cod_database_fobs_code          2217838