Linear Heterotrinuclear Complexes Derived from an Alkyl Platinum(II) Twelve-Membered Macrocycle
Hai-Bin Song; Zheng-Zhi Zhang; Zheng Hui; Chi-Ming Che; Thomas C. W. Mak; Inorganic Chemistry 41 (2002) 3146–3154; doi:10.1021/ic011293f

data_4318085
_publ_section_title
;
 Linear Heterotrinuclear Complexes Derived from an Alkyl Platinum(II)
 Twelve-Membered Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3146
_journal_page_last               3154
_journal_paper_doi               10.1021/ic011293f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C62 H59 B Cu F4 N2 O0.5 P4 Pt2'
_chemical_formula_weight         1504.52
_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                96.2870(10)
_cell_angle_beta                 99.7220(10)
_cell_angle_gamma                111.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3173(4)
_cell_length_b                   13.7285(5)
_cell_length_c                   22.1019(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3098.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21254
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    4.998
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.444197
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         14688
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                7949
_reflns_number_total             14688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011293f_3.cif
_cod_data_source_block           compd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3098.88(19)
_cod_original_formula_sum        'C62 H59 B Cu F4 N2 O0.50 P4 Pt2'
_cod_database_code               4318085