An unusual phase transition in the crystal structure and physical properties of (TTF)9[Mo(CN)8]2·4H2O, where TTF = tetrathiafulvalene
Rombaut, Guillaume; Turner, Scott S.; Pévelen, Delphine Le; Mathonière, Corine; Day, Peter; Prout, Keith; Journal of the Chemical Society, Dalton Transactions  (2001) 3244–; doi:10.1039/b105212h

data_7010915
_publ_section_title
;
 An unusual phase transition in the crystal structure and physical
 properties of (TTF)9[Mo(CN)8]2&#x00B7;4H2O, where TTF =
 tetrathiafulvalene
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3244
_journal_paper_doi               10.1039/b105212h
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C35 H22 Mo1 N8 O2 S18 '
_chemical_formula_sum            'C35 H22 Mo N8 O2 S18'
_chemical_formula_weight         1259.64
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-14-08
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                79.981(4)
_cell_angle_beta                 89.798(4)
_cell_angle_gamma                79.013(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7990(7)
_cell_length_b                   10.6630(5)
_cell_length_c                   22.9940(18)
_cell_measurement_reflns_used    15737
_cell_measurement_temperature    120
_cell_measurement_theta_max      23
_cell_measurement_theta_min      0
_cell_volume                     2321.5(3)
_computing_cell_refinement
;
SPARE
;
_computing_data_collection
;
DATA COLLECTION
;
_computing_data_reduction
;
SPARE
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type
;
Unknown
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15737
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1268.318
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.63
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1239
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4734
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002187
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
1.55    -.921     1.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0316
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4734
_reflns_number_total             5755
_reflns_threshold_expression     >5.00\s(I)
_cod_data_source_file            b105212h.txt
_cod_data_source_block           TTFMo120Kneedle
_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.

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_cell_volume        2321.5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C35 H22 Mo1 N8 O2 S18 '
_cod_database_code               7010915