<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')di(isothiocyanato-<i>N</i>)cobalt(III) Thiocyanate
Lu, T.-H.; Tahirov, T. H.; Chen, B.-H.; Lai, C.-Y.; Chung, C.-S.; Acta Crystallographica Section C 52 (1996) 2684–2687; doi:10.1107/S0108270196008724

data_2005625
_publ_section_title
;<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')di(isothiocyanato-<i>N</i>)cobalt(III)
 Thiocyanate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2684
_journal_page_last               2687
_journal_paper_doi               10.1107/S0108270196008724
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (N C S )2 (C16 H32 N4 ) ] (S C N)'
_chemical_formula_sum            'C19 H32 Co N7 S3'
_chemical_formula_weight         513.62
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.169(2)
_cell_length_b                   13.576(1)
_cell_length_c                   14.919(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      15.56
_cell_measurement_theta_min      6.41
_cell_volume                     2464.7(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1976)?'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3984
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'deep reddish brown'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.38(7)
_refine_diff_density_min         -0.31(7)
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2804
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s(F~o~)^2^+0.0004|F~o~|^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2804
_reflns_number_total             3984
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            hr1025.cif
_cod_data_source_block           hr1025a
_cod_depositor_comments
;
 Marking atoms 'S(2)' and 'S(2')' as belonging to disorder groups '1' and '2'
 respectively with the occupancy of 0.5 after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s(F~o~)^2^+0.0004|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=1/[\s(F~o~)^2^+0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005625