Structures and Spectroscopic Properties of Chain Polymeric Complexes of Copper(II) Halides with 2,3,5,6-Tetrafluoro-1,4-bis(2-pyridylsulfenyl)benzene and Its 4-Pyridylsulfenyl Analogue
David M. L. Goodgame; David A. Grachvogel; Michael A. Hitchman; Nicholas J. Long; Horst Stratemeier; Andrew J. P. White; Joseph L. M. Wicks; David J. Williams; Inorganic Chemistry 37 (1998) 6354–6360; doi:10.1021/ic980479k

data_4323182
_publ_section_title
;
 Structures and Spectroscopic Properties of Chain Polymeric Complexes of
 Copper(II) Halides with
 2,3,5,6-Tetrafluoro-1,4-bis(2-pyridylsulfenyl)benzene and Its
 4-Pyridylsulfenyl Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6354
_journal_page_last               6360
_journal_paper_doi               10.1021/ic980479k
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C16 H8 F4 N2 S2'
_chemical_formula_weight         368.36
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.413(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5728(4)
_cell_length_b                   7.6830(5)
_cell_length_c                   17.6918(8)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      9.85
_cell_volume                     754.11(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1354
_diffrn_reflns_theta_max         62.97
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        4.46
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0174(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_obs          0.0749
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+1.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2338
_refine_ls_wR_factor_obs         0.1909
_reflns_number_observed          944
_reflns_number_total             1217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980479k_2.cif
_cod_data_source_block           DMLG9711
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+1.5052P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0971P)^2^+1.5052P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H8 N2 F4 S2'
_cod_database_code               4323182