Cu(I) dinuclear complexes with tripodal ligands vs monodentate donors: triphenylphosphine, thiourea, and pyridine. A 1H NMR titration study.
Gennari, Marcello; Lanfranchi, Maurizio; Marchiò, Luciano; Pellinghelli, Maria Angela; Tegoni, Matteo; Cammi, Roberto; Inorganic chemistry 45 (2006) 3456–3466; doi:10.1021/ic052129l

data_4350154
_publ_section_title
;
 Cu(I) dinuclear complexes with tripodal ligands vs monodentate donors:
 triphenylphosphine, thiourea, and pyridine. A 1H NMR titration study.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3456
_journal_page_last               3466
_journal_paper_doi               10.1021/ic052129l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C25 H47 N11 S4 B Cu, 3(C H2 Cl2)'
_chemical_formula_sum            'C28 H53 B Cl6 Cu N11 S4'
_chemical_formula_weight         959.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.682(8)
_cell_length_b                   17.139(8)
_cell_length_c                   32.789(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    245(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      16.16
_cell_volume                     10972(7)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Enraf Nonuis CAD4 diffractometer'
_diffrn_measurement_method       Theta-2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1864
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16374
_diffrn_reflns_theta_full        64.68
_diffrn_reflns_theta_max         64.68
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker & Stuart'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         16063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                5352
_reflns_number_total             16063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052129lsi20051213_103543.cif
_cod_data_source_block           mg160s1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H106 B2 Cl12 Cu2 N22 S8'
_cod_original_formula_weight         1918.21
_cod_original_formula_moiety         'C50 H94 N22 S8 B2 Cu2, 6(C H2 Cl2)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4350154