Structural Studies of Perfluoroaryldiselenadiazolyl Radicals: Insights into Dithiadiazolyl Chemistry.
Melen, Rebecca L.; Less, Robert J.; Pask, Christopher M.; Rawson, Jeremy M.; Inorganic chemistry 55 (2016) 11747–11759; doi:10.1021/acs.inorgchem.6b01771

data_4348880
_publ_section_title
;
 Structural Studies of Perfluoroaryldiselenadiazolyl Radicals: Insights
 into Dithiadiazolyl Chemistry.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11747
_journal_page_last               11759
_journal_paper_doi               10.1021/acs.inorgchem.6b01771
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C7 Cl F4 N2 Se2'
_chemical_formula_sum            'C7 Cl F4 N2 Se2'
_chemical_formula_weight         381.46
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   none
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.454(3)
_cell_length_b                   6.1040(12)
_cell_length_c                   25.231(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1918.0(7)
_computing_cell_refinement       ' WinAFC Diffractometer Control Software '
_computing_data_collection
; 
WinAFC Diffractometer Control Software (Rigaku, 1999) 
;
_computing_data_reduction
; 
TEXSAN (Molecular Structure Corporation, 1999) 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2406
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
;
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). 
Acta Cryst. A24, 351-359
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
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_refine_diff_density_max         5.136
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3416
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                980
_reflns_number_total             1732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01771_si_003.cif
_cod_data_source_block           jr9808d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4348880