Two-Step Spin Conversion for the Three-Dimensional Compound Tris(4,4'-bis-1,2,4-triazole)iron(II) Diperchlorate
Yann Garcia; Olivier Kahn; Louis Rabardel; Benoit Chansou; Lionel Salmon; Jean Pierre Tuchagues; Inorganic Chemistry 38 (1999) 4663–4670; doi:10.1021/ic990511q

data_4322317
_publ_contact_author
;
Chansou Benoit
Laboratoire de Chimie de Coordination
UPR CNRS No 8241
205 route de Narbonne
F-31077 Toulouse cedex
France
;
_publ_contact_author_email       ' chansou@lcc-toulouse.fr '
_publ_contact_author_fax         ' (33) 5 61 55 30 03 '
_publ_contact_author_phone       ' (33) 5 61 33 31 49 '
_publ_section_title
;
 Two-Step Spin Conversion for the Three-Dimensional Compound
 Tris(4,4'-bis-1,2,4-triazole)iron(II) Diperchlorate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4663
_journal_page_last               4670
_journal_paper_doi               10.1021/ic990511q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         ' C4 H4 Fe0.33 N6 Cl0.67 O2.67 '
_chemical_formula_sum            'C4 H4 Cl0.67 Fe0.33 N6 O2.67'
_chemical_formula_weight         221.03
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.938
_cell_length_b                   10.938
_cell_length_c                   34.555
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    190
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.8
_cell_volume                     3580.283
_diffrn_ambient_temperature      190
_diffrn_measurement_method       '\f oscillation '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1280
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count ' area detector used '
_diffrn_standards_interval_time  ' area detector used '
_diffrn_standards_number         ' 200 for each image '
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             2007.64
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.85
_refine_diff_density_min         -2.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1236
_refine_ls_number_parameters     156
_refine_ls_number_reflns         997
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.483941
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0418
_reflns_limit_h_max              6
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_observed          997
_reflns_number_total             6536
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic990511q_3.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'trigonal ' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured ' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3580.28
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        ' C4 H4 Fe0.33 N6 Cl0.67 O2.67 '
_cod_database_code               4322317