Synthesis, Crystal Structure, and Hydrogen Bonding of μ-Hydroxo-μ-peroxo-bis[bis(ethylenediamine)cobalt(III)] Squarate
Köferstein, Roberto; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 642 (2016) 560–; doi:10.1002/zaac.201600080

data_1549532
_publ_section_title
;
 Synthesis, Crystal Structure, and Hydrogen Bonding of
 \m-Hydroxo-\m-peroxo-bis[bis(ethylenediamine)cobalt(III)] Squarate
;
_journal_issue                   7
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              560
_journal_paper_doi               10.1002/zaac.201600080
_journal_volume                  642
_journal_year                    2016
_chemical_formula_sum            'C14 H41 Co2 N8 O13'
_chemical_formula_weight         647.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                100.282(5)
_cell_angle_beta                 94.515(7)
_cell_angle_gamma                95.596(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0020(8)
_cell_length_b                   12.2548(7)
_cell_length_c                   14.0384(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1341.57(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5821
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.310
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             678
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.706
_refine_ls_goodness_of_fit_obs   1.776
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.689
_refine_ls_restrained_S_obs      1.776
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_obs         0.0665
_reflns_number_observed          4139
_reflns_number_total             4715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            Co2enq4_neu.cif
_cod_data_source_block           coquen2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        1341.6(2)
_cod_database_code               1549532