μ~4~-Oxo-hexakis(μ-3,5-dimethylpyrazolato-<i>N</i>,<i>N</i>')tetracobalt(II)
Ehlert, M.K.; Rettig, S.J.; Storr, A.; Thompson, R.C.; Trotter, J.; Acta Crystallographica Section C 50 (1994) 1023–1026; doi:10.1107/S010827019301337X

data_2009849
_publ_section_title
\m~4~-Oxo-hexakis(\m-3,5-dimethylpyrazolato-<i>N</i>,<i>N</i>')tetracobalt(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1023
_journal_page_last               1026
_journal_paper_doi               10.1107/S010827019301337X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H42 Co4 N12 O'
_chemical_formula_weight         822.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                103.143(9)
_cell_angle_beta                 118.462(9)
_cell_angle_gamma                77.154(9)
_cell_formula_units_Z            2
_cell_length_a                   12.270(2)
_cell_length_b                   14.7850(10)
_cell_length_c                   11.970(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      54.0
_cell_measurement_theta_min      39.5
_cell_volume                     1842.5(5)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7891
_diffrn_reflns_theta_max         77.5
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  '1.00 (relative)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       1.49E-6(7)
_refine_ls_extinction_method     'secondary, Zachariasen type (1963)'
_refine_ls_goodness_of_fit_obs   1.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4952
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4952
_reflns_number_total             7521
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cd1047.cif
_cod_data_source_block           cd1047_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1842.4(4)
_cod_original_formula_sum        'C30 H42 Co4 N12 O1'
_cod_database_code               2009849