One-Dimensional Copper(I) Coordination Polymers Based on a Tridentate Thioether Ligand
Hing W. Yim; Linh M. Tran; Eric E. Pullen; Daniel Rabinovich; Louise M. Liable-Sands; Thomas E. Concolino; Arnold L. Rheingold; Inorganic Chemistry 38 (1999) 6234–6239; doi:10.1021/ic990642r

data_4322548
_publ_contact_author
;
     Dr. Daniel Rabinovich
     Department of Chemistry
     The University of North Carolina at Charlotte
     9201 University City Boulevard
     Charlotte, NC 28223
     USA
;
_publ_contact_author_email       DRabinov@email.uncc.edu
_publ_contact_author_fax         +704-547-3151
_publ_contact_author_phone       +704-547-4442
_publ_section_title
;
 One-Dimensional Copper(I) Coordination Polymers Based on a Tridentate
 Thioether Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6234
_journal_page_last               6239
_journal_paper_doi               10.1021/ic990642r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C11 H24 Cu F6 N2 P S3 Si'
_chemical_formula_weight         517.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.7998(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4288(2)
_cell_length_b                   20.8982(2)
_cell_length_c                   12.5855(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2184.55(7)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8388
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   'empirical from SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.120
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2684
_reflns_number_gt                3478
_reflns_number_total             3883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990642r_1.cif
_cod_data_source_block           drab10
_cod_original_cell_volume        2184.55(5)
_cod_database_code               4322548