Redetermination of <i>cis</i>-bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')bis(nitrito-κ<i>N</i>)cobalt(III) (ethylenediamine-κ^2^<i>N</i>,<i>N</i>')tetrakis(nitrito-κ<i>N</i>)cobaltate(III) monohydrate
Burrow, Robert A.; de Vicenti, Juliano R.; Acta Crystallographica Section E 69 (2013) m56–m57; doi:10.1107/S1600536812050325

data_2237249
_publ_section_title
;
 Redetermination of
 <i>cis</i>-bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis(nitrito-\k<i>N</i>)cobalt(III)
 (ethylenediamine-\k^2^<i>N</i>,<i>N</i>')tetrakis(nitrito-\k<i>N</i>)cobaltate(III)
 monohydrate
;
_journal_coeditor_code           WM2706
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m56
_journal_page_last               m57
_journal_paper_doi               10.1107/S1600536812050325
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Co (N O2)2 (C2 H8 N2)2] [Co (N O2)4 (C2 H8 N2)], H2 O'
_chemical_formula_moiety         'C4 H16 Co N6 O4 +, C2 H8 Co N6 O8 -, H2 O'
_chemical_formula_sum            'C6 H26 Co2 N12 O13'
_chemical_formula_weight         592.25
_chemical_name_systematic
;
<i>cis</i>-Bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')bis(nitrito-
\k<i>N</i>)cobalt(III)
(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')tetrakis(nitrito-
\k<i>N</i>)cobaltate(III) monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.969(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7580(5)
_cell_length_b                   6.7060(2)
_cell_length_c                   20.6845(7)
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.0275
_cell_measurement_theta_min      2.7809
_cell_volume                     2031.96(11)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator  'graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63576
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0384P)^2^+0.7699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4801
_reflns_number_total             6280
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2706.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237249
_cod_database_fobs_code          2237249