Thiophene S-binding of a conformationally constrained thiophenophane leading to the formation of a copper(i) coordination polymer
Hanton, Lyall R.; Turnbull, Julia M.; Richardson, Christopher; Robinson, Ward T.; Chemical Communications  (2000) 2465–; doi:10.1039/b007579p

data_7111142
_publ_section_title
;
 Thiophene S-binding of a conformationally constrained thiophenophane
 leading to the formation of a copper(i) coordination polymer
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2465
_journal_paper_doi               10.1039/b007579p
_journal_year                    2000
_chemical_formula_moiety         'C13 H13 Cu F6 N P S3'
_chemical_formula_sum            'C13 H13 Cu F6 N P S3'
_chemical_formula_weight         487.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.727(5)
_cell_length_b                   21.194(9)
_cell_length_c                   7.553(3)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.70
_cell_volume                     1717.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20131
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.6695
_exptl_absorpt_correction_T_min  0.3642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+25.5495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                1886
_reflns_number_total             1986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007579psup1.cif
_cod_data_source_block           '[Cu(C13H13NS3)](BF4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1717.1(13)
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7111142