β''-(BEDT-TTF)4[(H3O)Cr(C2O4)3]CH2Cl2: Effect of Included Solvent on the Structure and Properties of a Conducting Molecular Charge-Transfer Salt
Samina Rashid; Scott S. Turner; Delphine Le Pevelen; Peter Day; Mark E. Light; Michael B. Hursthouse; Steven Firth; Robin J. H. Clark; Inorganic Chemistry 40 (2001) 5304–5306; doi:10.1021/ic010484f

data_4320331
_publ_section_title
;
 \b''-(BEDT-TTF)4[(H3O)Cr(C2O4)3]CH2Cl2: Effect of Included Solvent on the
 Structure and Properties of a Conducting Molecular Charge-Transfer Salt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5304
_journal_page_last               5306
_journal_paper_doi               10.1021/ic010484f
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C23.50 H13 Cr0.50 Cl1 O6.50 S16'
_chemical_formula_sum            'C23.5 H13 Cl Cr0.5 O6.5 S16'
_chemical_formula_weight         973.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-02-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 93.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2800(4)
_cell_length_b                   19.7144(11)
_cell_length_c                   34.7368(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7023.9(6)
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06678
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19952
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             3944.88
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.70
_refine_ls_goodness_of_fit_ref   1.0859
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2366
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000831
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
0.727    0.921    0.796    0.381    0.205
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1316
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              -21
_reflns_limit_l_max              41
_reflns_limit_l_min              -41
_reflns_number_gt                2366
_reflns_number_total             6171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010484f.cif
_cod_data_source_block           C23.50H13Cr0.50Cl1O6.50S16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1646 2011-03-28 12:23:43Z 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        7023.9
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C23.50 H13 Cr0.50 Cl1 O6.50 S16'
_cod_database_code               4320331