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_7009864
_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         '2(C16 H8 Cr N6 S4), 3(C10 H12 Se4), C0.5 H Cl'
_chemical_formula_sum            'C62.5 H53 Cl Cr2 N12 S8 Se12'
_chemical_formula_weight         2315.64
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.033(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.505(2)
_cell_length_b                   43.00(2)
_cell_length_c                   15.632(3)
_cell_measurement_temperature    120
_cell_volume                     7615(4)
_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      120
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7921
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         44.45
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        9.41
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.68
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4452
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_refine_diff_density_max         8.180
_refine_diff_density_min         -0.940
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.104
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                4621
_reflns_number_total             5972
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            b004140h.txt
_cod_data_source_block           TMTSF3[Cr(NCS4phen]2solvt120K_III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' psi-scan' changed to
'psi-scan' 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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62.50 H53 Cl Cr2 N12 S8 Se12'
_cod_database_code               7009864