Copper-incorporated mono- and di-TeRu5 metal carbonyl complexes: syntheses, structures, and an unusual skeletal arrangement.
Shieh, Minghuey; Miu, Chia-Yeh; Hsing, Kai-Jieah; Jang, Li-Fing; Lin, Chien-Nan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6526–6536; doi:10.1039/c5dt00546a

data_7034204
_publ_section_title
;
 Copper-incorporated mono- and di-TeRu5 metal carbonyl complexes:
 syntheses, structures, and an unusual skeletal arrangement.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6526
_journal_page_last               6536
_journal_paper_doi               10.1039/c5dt00546a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H6 Cu2 N2 O14 Ru5 Te,0.5(C H2 Cl2)'
_chemical_formula_sum            'C18.5 H7 Cl Cu2 N2 O14 Ru5 Te'
_chemical_formula_weight         1276.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-09
_audit_creation_method           ' ?'
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.493(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3956(12)
_cell_length_b                   11.7755(10)
_cell_length_c                   19.1746(17)
_cell_measurement_temperature    200(2)
_cell_volume                     3132.3(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, wide frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21230
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         2.051
_exptl_absorpt_coefficient_mu    4.739
_exptl_absorpt_correction_T_max  0.7073
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.734
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             5559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00546a2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7034201--7034204.cif.'
_cod_database_code               7034204
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.266
_shelx_shelxl_version_number     2014/7