Ambient Stable Trigonal Bipyramidal Copper(III) Complexes Equipped with an Exchangeable Axial Ligand.
Chang, Hao-Ching; Lo, Feng-Chun; Liu, Wen-Chi; Lin, Tsung-Han; Liaw, Wen-Feng; Kuo, Ting-Shen; Lee, Way-Zen; Inorganic chemistry 54 (2015) 5527–5533; doi:10.1021/acs.inorgchem.5b00603

data_4343051
_publ_section_title
;
 Ambient Stable Trigonal Bipyramidal Copper(III) Complexes Equipped with
 an Exchangeable Axial Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5527
_journal_page_last               5533
_journal_paper_doi               10.1021/acs.inorgchem.5b00603
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C127 H134 Cl4 Cu2 N2 P6 S6 Si6'
_chemical_formula_sum            'C127 H134 Cl4 Cu2 N2 P6 S6 Si6'
_chemical_formula_weight         2503.96
_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                98.225(2)
_cell_angle_beta                 98.850(3)
_cell_angle_gamma                110.687(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4117(5)
_cell_length_b                   15.4422(6)
_cell_length_c                   21.9728(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3496.7(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25222
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown(dark)
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1095P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                5947
_reflns_number_total             11896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00603_si_002.cif
_cod_data_source_block           a10427a
_cod_depositor_comments
'Adding full bibliography for 4343051--4343053.cif.'
_cod_original_cell_volume        3496.7(2)
_cod_database_code               4343051