[<i>trans</i>-Bis(en)dioxoosmium(VI)] <i>trans</i>-bis(en)dioxoosmium(VI)[aqua-η^1^-sulfato-η^2^-sulfatoiron(II)][diaquabis(η^1^-sulfato)iron(II)] hexahydrate
Murmann, R. Kent; Barnes, Charles L.; Acta Crystallographica Section C 55 (1999) 2004–2007; doi:10.1107/S0108270199010070

data_2009237
_publ_section_title
;[<i>trans</i>-Bis(en)dioxoosmium(VI)]
 <i>trans</i>-bis(en)dioxoosmium(VI)[aqua-\h^1^-sulfato-\h^2^-sulfatoiron(II)][diaquabis(\h^1^-sulfato)iron(II)]
 hexahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2004
_journal_page_last               2007
_journal_paper_doi               10.1107/S0108270199010070
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Os O2 (C2 H8 N2)2]2 [Os2 Fe4 O4 (S1 O4)8 (C2 H8 N2)4 (H2 O1)6], 12H2 O1'
_chemical_formula_moiety
'2C4 H16 N4 O2 Os1 2+, C8 H44 Fe4 N8 O42 Os2 S8, 12H2 O1'
_chemical_formula_sum            'C16 H100 Fe4 N16 O58 Os4 S8'
_chemical_formula_weight         2685.71
_chemical_name_systematic
;
[trans-dioxo-bis(en)osmium(VI)] [trans-dioxo-bis(en)osmium(VI)
-disulfatoferrate(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'
_cell_angle_alpha                101.6270(10)
_cell_angle_beta                 91.7010(10)
_cell_angle_gamma                111.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8648(7)
_cell_length_b                   17.1212(10)
_cell_length_c                   18.7567(11)
_cell_measurement_reflns_used    6012
_cell_measurement_temperature    193
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3740.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1997)'
_computing_data_reduction        'SAINT (Siemens, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  'LSTSQ in NRCVAX (Gabe et al., 1989)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    2.5
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25087
_diffrn_reflns_reduction_process 'Siemens SAINT v4.05'
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    7.86
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.39
_exptl_crystal_density_meas      2.40
_exptl_crystal_density_method    'flotation in CCl~4~/CBr~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '4.52 e \%A^-3^ (1.3\%A from Os2)'
_refine_diff_density_min         -2.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                10951
_reflns_number_total             15624
_reflns_observed_criterion       I~net~>2.5\s(I~net~)
_cod_data_source_file            da1073.cif
_cod_data_source_block           DA1073
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 106 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0006F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009237