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_4319037
_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            'C27 H26 Cu I P2'
_chemical_formula_weight         602.86
_chemical_name_common            '[CuI(dppp)]2'
_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                74.905(2)
_cell_angle_beta                 75.826(2)
_cell_angle_gamma                82.5563(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9164(2)
_cell_length_b                   10.5308(2)
_cell_length_c                   12.7852(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1246.73(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0478
_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       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14420
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.9152
_exptl_absorpt_correction_T_min  0.8059
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                4593
_reflns_number_total             5220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025896i_1.cif
_cod_data_source_block           greekc
_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               4319037