Divergent Syntheses of Copper-Indium Bimetallic Single-Source Precursors via Thiolate Ligand Exchange
Chivin Sun; Richard D. Westover; Kelsey R. Margulieux; Lev N. Zakharov; Andrew W. Holland; Joshua J. Pak; Inorganic Chemistry 49 (2010) 4756–4758; doi:10.1021/ic1006692

data_4315686
_publ_section_title
;
 Divergent Syntheses of Copper-Indium Bimetallic Single-Source Precursors
 via Thiolate Ligand Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4756
_journal_page_last               4758
_journal_paper_doi               10.1021/ic1006692
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C52 H50 Cu In P2 S4'
_chemical_formula_weight         1043.46
_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           SHELXLTL
_cell_angle_alpha                88.220(1)
_cell_angle_beta                 69.312(1)
_cell_angle_gamma                81.319(1)
_cell_formula_units_Z            2
_cell_length_a                   13.1638(11)
_cell_length_b                   13.2619(11)
_cell_length_c                   15.1818(12)
_cell_measurement_reflns_used    8791
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.45
_cell_volume                     2450.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27677
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+3.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                8666
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006692_si_002.cif
_cod_data_source_block           SSP9
_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               4315686