Synthesis, structures and optical spectroscopy of photoluminescent platinum-linked poly(silylacetylenes)
Wong, Wai-Yeung; Wong, Chun-Kin; Lu, Guo-Liang; Cheah, Kok-Wai; Shi, Jian-Xin; Lin, Zhenyang; Journal of the Chemical Society, Dalton Transactions  (2002) 4587–; doi:10.1039/b207575j

data_7012121
_publ_section_title
;
 Synthesis, structures and optical spectroscopy of photoluminescent
 platinum-linked poly(silylacetylenes)
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4587
_journal_paper_doi               10.1039/b207575j
_journal_year                    2002
_chemical_formula_sum            'C52 H80 P4 Pt2 Si'
_chemical_formula_weight         1247.31
_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                85.6250(10)
_cell_angle_beta                 84.4180(10)
_cell_angle_gamma                76.4340(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9773(6)
_cell_length_b                   13.7256(8)
_cell_length_c                   43.156(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5709.1(5)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Smart CCD'
_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    0.0610
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33832
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    5.058
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.123
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         24553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                16785
_reflns_number_total             24553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207575j.txt
_cod_data_source_block           wy0227wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5709.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012121