Novel platinum-acetylide metallocycles constructed via a stepwise fragment coupling approach and their aggregation behaviour
Zhong-Yu Li; Lin Xu; Cui-Hong Wang; Xiao-Li Zhao; Hai-Bo Yang; Chem.Commun. 49 (2013) 6194–; doi:10.1039/c3cc42403k

data_7109430
_publ_section_title
;
 Novel platinum-acetylide metallocycles constructed via a stepwise
 fragment coupling approach and their aggregation behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              6194
_journal_paper_doi               10.1039/c3cc42403k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C55 H12 Cl3 P4 Pt2'
_chemical_formula_weight         1293.06
_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                109.142(2)
_cell_angle_beta                 94.876(2)
_cell_angle_gamma                101.713(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7909(7)
_cell_length_b                   17.1119(12)
_cell_length_c                   19.0280(14)
_cell_measurement_temperature    296(2)
_cell_volume                     2909.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33947
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    5.082
_exptl_absorpt_correction_T_max  0.4787
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         5.619
_refine_diff_density_min         -3.548
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10204
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                6769
_reflns_number_total             10204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42403k.txt
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109430