Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2
Paraskevas Aslanidis; Philip J. Cox; Savvas Divanidis; Athanassios C. Tsipis; Inorganic Chemistry 41 (2002) 6875–6886; doi:10.1021/ic025896i

data_4319038
_publ_contact_author_address
;
School of Pharmacy
The Robert Gordon University
Schoolhill
Aberdeen, AB10 1FR
Scotland
;
_publ_contact_author_email       p.j.cox@rgu.ac.uk
_publ_contact_author_fax         '(01224) 262555'
_publ_contact_author_name        'Philip J. Cox'
_publ_contact_author_phone       '(01224) 262535'
_publ_section_title
;
 Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and
 Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of
 [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(\m-I)(dppp)]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6875
_journal_page_last               6886
_journal_paper_doi               10.1021/ic025896i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C31 H30 Cl Cu N2 P2 S'
_chemical_formula_weight         623.56
_chemical_name_common            '[CuCl(pymtH)(dppp)]'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.5270(5)
_cell_angle_beta                 85.3940(5)
_cell_angle_gamma                67.3400(6)
_cell_formula_units_Z            2
_cell_length_a                   9.86140(10)
_cell_length_b                   10.09070(10)
_cell_length_c                   16.1331(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1440.61(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20117
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.6197
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                5446
_reflns_number_total             6402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025896i_2.cif
_cod_data_source_block           greeka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319038