TTF based charge transfer salts of [Cr(NCS)4(phen)]−: bulk magnetic order and crystal structures of the TTF, TMTTF (tetramethyltetrathiafulvalene) and TMTSF (tetramethyltetraselenafulvalene) derivatives †
Turner, Scott S.; Le Pevelen, Delphine; Day, Peter; Prout, Keith; Journal of the Chemical Society, Dalton Transactions  (2000) 2739–; doi:10.1039/b004140h

data_7009863
_publ_section_title
;
 TTF based charge transfer salts of [Cr(NCS)4(phen)]&#x2212;: bulk
 magnetic order and crystal structures of the TTF, TMTTF
 (tetramethyltetrathiafulvalene) and TMTSF
 (tetramethyltetraselenafulvalene) derivatives&#x200A;&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2739
_journal_paper_doi               10.1039/b004140h
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H8 Cr N6 S4, C10 H12 S4, C H2 Cl2'
_chemical_formula_sum            'C27 H22 Cl2 Cr N6 S8'
_chemical_formula_weight         809.90
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.756(4)
_cell_angle_beta                 80.504(3)
_cell_angle_gamma                80.119(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8580(6)
_cell_length_b                   12.9050(5)
_cell_length_c                   16.3410(11)
_cell_measurement_temperature    250
_cell_volume                     1735.36(18)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      250
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9901
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.00
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.750
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.620
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3882
_reflns_number_total             6607
_reflns_threshold_expression     >5.00(i)
_cod_data_source_file            b004140h.txt
_cod_data_source_block           TMTTF[Cr(NCS)4phen]solv_II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               7009863