μ-Peroxido-bis[acetonitrilebis(ethylenediamine)cobalt(III)] tetrakis(perchlorate)
Regeta, Khrystyna O.; Odarich, Iryna; Pavlova, Svetlana V.; Kalibabchuk, Valentina A.; Haukka, Matti; Acta Crystallographica Section E 66 (2010) m1631–m1632; doi:10.1107/S1600536810047653

data_2228579
_publ_section_title
;
 \m-Peroxido-bis[acetonitrilebis(ethylenediamine)cobalt(III)]
 tetrakis(perchlorate)
;
_journal_coeditor_code           VM2054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1631
_journal_page_last               m1632
_journal_paper_doi               10.1107/S1600536810047653
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (O2) (C2 H3 N)2 (C2 H8 N2)4] (Cl O4)4'
_chemical_formula_moiety         'C12 H38 Co2 N10 O2 4+, 4(Cl O4 -)'
_chemical_formula_sum            'C12 H38 Cl4 Co2 N10 O18'
_chemical_formula_weight         870.18
_chemical_name_systematic
;
\m-Peroxido-bis[acetonitrilebis(ethylenediamine)cobalt(III)]
tetrakis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.702(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9747(7)
_cell_length_b                   8.3348(6)
_cell_length_c                   16.4921(10)
_cell_measurement_reflns_used    6337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1549.66(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29196
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0258P)^2^+1.5660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                2868
_reflns_number_total             3550
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        1549.66(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228579
_cod_database_fobs_code          2228579