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_4343052
_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         'C63.50 H67 Cl Cu N4 P3 S3 Si3'
_chemical_formula_sum            'C63.5 H67 Cl Cu N4 P3 S3 Si3'
_chemical_formula_weight         1258.56
_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                75.436(4)
_cell_angle_beta                 83.822(4)
_cell_angle_gamma                66.337(4)
_cell_formula_units_Z            2
_cell_length_a                   14.7323(10)
_cell_length_b                   15.1200(14)
_cell_length_c                   18.1122(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3576.5(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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    0.0768
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30793
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple(dark)
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0620
_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^)+(0.1069P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                8682
_reflns_number_total             12590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00603_si_002.cif
_cod_data_source_block           ch16225
_cod_depositor_comments
'Adding full bibliography for 4343051--4343053.cif.'
_cod_original_formula_sum        'C63.50 H67 Cl Cu N4 P3 S3 Si3'
_cod_database_code               4343052