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_4323184
_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            'C22 H22 Br2 Cu F4 N4 O2 S2'
_chemical_formula_weight         737.92
_chemical_name_systematic
; 
 ? 
;
_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                 107.734(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.476(2)
_cell_length_b                   9.4935(13)
_cell_length_c                   15.026(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      10.78
_cell_volume                     2782.1(6)
_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      203(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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4317
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        9.93
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.369
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_correction_T_min  0.1728
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       'Prismatic plates'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00019(7)
_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   1.062
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0561
_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^)+(0.0699P)^2^+3.5261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1287
_reflns_number_observed          2970
_reflns_number_total             4128
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980479k_4.cif
_cod_data_source_block           DMLG9704
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+3.5261P] 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^)+(0.0699P)^2^+3.5261P] 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        'C22 H22 N4 O2 F4 S2 Br2 Cu'
_cod_database_code               4323184