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_4343053
_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         'C33 H48 Cu N2 P S3 Si3, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H51 Cu N2 P S3 Si3'
_chemical_formula_weight         786.75
_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                110.765(2)
_cell_angle_beta                 98.845(2)
_cell_angle_gamma                105.154(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0970(4)
_cell_length_b                   15.1624(6)
_cell_length_c                   15.3101(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2035.04(16)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18195
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0534P)^2^+0.2210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5830
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00603_si_002.cif
_cod_data_source_block           a16593
_cod_depositor_comments
;
Adding full bibliography for 4343051--4343053.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H102 Cu2 N4 P2 S6 Si6'
_cod_original_formula_weight         1573.50
_cod_original_formula_moiety         'C72 H102 Cu2 N4 P2 S6 Si6'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2035.04(15)
_cod_database_code               4343053