One-dimensional double chain composed of carbamoylmethylthio-substituted TTF-based donor in ion radical salt
Ono, Go; Terao, Hiroshi; Higuchi, Saburo; Sugawara, Tadashi; Izuoka, Akira; Mochida, Tomoyuki; Journal of Materials Chemistry 10 (2000) 2277–; doi:10.1039/b004557h

data_7204004
_publ_section_title
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 One-dimensional double chain composed of
 carbamoylmethylthio-substituted TTF-based donor in ion radical salt
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2277
_journal_paper_doi               10.1039/b004557h
_journal_volume                  10
_journal_year                    2000
_chemical_formula_analytical     'C11 H11 B F4 N O S8'
_chemical_formula_sum            'C11 H11 B F4 N O S8'
_chemical_formula_weight         516.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Mon May 30 13:33:33 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.944(5)
_cell_length_b                   9.861(2)
_cell_length_c                   9.404(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      4.00
_cell_volume                     1932.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
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_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       2theta-omega
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       four-cycle
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -2
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_meas      ?
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00207|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0884
_reflns_number_observed          3210
_reflns_number_total             4945
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b004557h.txt
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00207|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00207|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7204004