Molecular and Crystal Structure of the Complex Composed of 2,3,5-Triphenyltetrazolium Cation and Dichloro-(1,3,5-triphenylformazanato)cobaltate(II) Anion
Kawamura, Y.; Yamauchi, J.; Azuma, N.; Acta Crystallographica Section B 53 (1997) 451–456; doi:10.1107/S0108768196015960

data_2101863
_publ_section_title
;
 Molecular and Crystal Structure of the Complex Composed of
 2,3,5-Triphenyltetrazolium Cation and
 Dichloro-(1,3,5-triphenylformazanato)cobaltate(II) Anion
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              451
_journal_page_last               456
_journal_paper_doi               10.1107/S0108768196015960
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C38 H30 Cl2 Co N8'
_chemical_formula_weight         728.55
_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                96.44(3)
_cell_angle_beta                 107.92(2)
_cell_angle_gamma                81.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.214(3)
_cell_length_b                   18.208(7)
_cell_length_c                   9.985(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.95
_cell_measurement_theta_min      12.75
_cell_volume                     1744.2(9)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8474
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type
'\y scans of five reflections (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       3.50E-7
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment
;H atoms placed in idealized positions (C-H 0.95\%A) with B~iso~
= 1.2B~eq~(C)
;
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4186
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          4186
_reflns_number_total             8020
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oa0004.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1744.0(10)
_cod_original_formula_sum        'C38 H30 Cl2 Co1 N8'
_cod_database_code               2101863