Syntheses, characterization and properties of silver, copper and palladium complexes from bis(oxazoline)-containing ligands
Kuai, Hai-Wei; Cheng, Xiao-Chun; Li, Deng-Hao; Hu, Tao; Zhu, Xiao-Hong; Journal of Solid State Chemistry 228 (2015) 65–75; doi:10.1016/j.jssc.2015.04.021

data_1561882
_publ_section_title
;
 Syntheses, characterization and properties of silver, copper and
 palladium complexes from bis(oxazoline)-containing ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              65
_journal_page_last               75
_journal_paper_doi               10.1016/j.jssc.2015.04.021
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'C22 H22 Cu6 I6 N6 O4'
_chemical_formula_sum            'C22 H22 Cu6 I6 N6 O4'
_chemical_formula_weight         1577.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                93.622(2)
_cell_angle_beta                 101.830(2)
_cell_angle_gamma                98.900(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7584(12)
_cell_length_b                   9.5342(13)
_cell_length_c                   10.9036(15)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.41
_cell_volume                     876.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    8.899
_exptl_absorpt_correction_T_max  0.2691
_exptl_absorpt_correction_T_min  0.2691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    2.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.889
_refine_diff_density_min         -3.608
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0449P)^2^+20.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2845
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-228-65.cif
_cod_data_source_block           Cu-4
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1561882