A Novel Octanuclear Mixed-Metal Cluster: Na~2~[Cr~0.5~Fe~0.5~Mo~3~O~4~(O~2~CEt)~8~]~2~
Liu, H.; Xu, L.; Huang, J.; Chen, W.; Zhang, Q.; Acta Crystallographica Section C 52 (1996) 69–72; doi:10.1107/S0108270195002927

data_2004330
_publ_section_title
;
 A Novel Octanuclear Mixed-Metal Cluster:
 Na~2~[Cr~0.5~Fe~0.5~Mo~3~O~4~(O~2~CEt)~8~]~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              69
_journal_page_last               72
_journal_paper_doi               10.1107/S0108270195002927
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C48 H80 Cr1 Fe1 Mo6 Na2 O40'
_chemical_formula_sum            'C48 H80 Cr Fe Mo6 Na2 O40'
_chemical_formula_weight         2026.6
_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_type_scat_source           IntTabIV
_cell_angle_alpha                109.81(4)
_cell_angle_beta                 117.51(3)
_cell_angle_gamma                90.36(4)
_cell_formula_units_Z            1
_cell_length_a                   12.981(5)
_cell_length_b                   14.021(4)
_cell_length_c                   12.356(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.48
_cell_measurement_theta_min      5.29
_cell_volume                     1840.5(16)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6811
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.2491
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98(2)
_refine_diff_density_min         -0.73(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3118
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.02F~o~)^2^ + 1.00]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3118
_reflns_number_total             6811
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1128.cif
_cod_data_source_block           ab1128a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + (0.02F~o~)^2^ +
1.00]' 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~o~)
+ (0.02F~o~)^2^ + 1.00]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1840(2)
_cod_original_formula_sum        'C48 H80 Cr1 Fe1 Mo6 Na2 O40'
_cod_database_code               2004330